Publication
Theoretical Chemistry 2010 bis 2017

 

Publikationen 2017

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Ahammer, Linda; Grutsch, Sarina; Kamenik, Anna S.; Liedl, Klaus R.; Tollinger, Martin (2017): Structure of the Major Apple Allergen Mal d 1.
    In: Journal of Agricultural and Food Chemistry 65/8, S. 1606 - 1612. (DOI) (Weblink)

  • Bernard, Jürgen; Köck, Eva-Maria; Huber, Roland G.; Liedl, Klaus R.; Call, Ludwig; Schlögl, Robert; Grothe, Hinrich; Loerting, Thomas (2017): Carbonic acid monoethyl ester as a pure solid and its conformational isomerism in the gas-phase.
    In: Rsc Advances 7/36, S. 22222 - 22233. (DOI)

  • Bruns, Jörn; Podewitz, Maren; Schauperl, Michael; Liedl, Klaus R.; Janka, Oliver; Pöttgen, Rainer; Huppertz, Hubert (2017): Ag[B(SO4)2] – Synthesis, Crystal Structure, and Characterization of the First Precious-Metal Borosulfate.
    In: European Journal Of Inorganic Chemistry 2017/34, S. 3981 - 3989. (DOI)

  • Fuchs, Julian E.; Schilling, Oliver; Liedl, Klaus R (2017): Determinants of Macromolecular Specificity from Proteomics-De rived Peptide Substrate Data.
    In: CURRENT PROTEIN & PEPTIDE SCIENCE 18/9, S. 905 - 913. (DOI) (Weblink)

  • Grutsch, Sarina; Fuchs, Julian E.; Ahammer, Linda; Kamenik, Anna S.; Liedl, Klaus R.; Tollinger, Martin (2017): Conformational Flexibility Differentiates Naturally Occurring Bet v 1 Isoforms.
    In: International Journal Of Molecular Sciences 18/6, No. 1192. (DOI) (Weblink)

  • Haq, Farhan Ul; Abro, Asma; Raza, Saad; Liedl, Klaus R.; Azam, Syed Sikander (2017): Molecular dynamics simulation studies of novel β-lactamase inhibitor.
    In: JOURNAL OF MOLECULAR GRAPHICS & MODELLING 74, S. 143 - 152. (DOI) (Weblink)

  • Hitzenberger, M; Schuster, D.; Hofer, T.S. (2017): The Binding Mode of the Sonic Hedgehog Inhibitor Robotnikinin, a Combined Docking and QM/MM MD Study.
    In: Frontiers in Chemistry 5, No. 76. (DOI) (Weblink)

  • Hoffmann, Anja; Richter, Martina; Von Grafenstein, Susanne; Walther, Elisabeth; Xu, Zhongli; Schuhmann, Lilia; Grienke, Ulrike; Mair, Christina E.; Kramer, Chistian; Rollinger, Judith M.; Liedl, Klaus R.; Schmidtke, Michaela; Kirchmair, Johannes (2017): Discovery and Characterization of Diazenylaryl Sulfonic Acids as Inhibitors of Viral and Bacterial Neuraminidases.
    In: Frontiers in Microbiology 8, Article 205. (DOI) (Weblink)

  • Monteleone, Stefania; Fuchs, Julian E.; Liedl, Klaus R (2017): Molecular Connectivity Predefines Polypharmacology: Aliphatic Rings, Chirality, and sp3 Centers Enhance Target Selectivity.
    In: Frontiers in Pharmacology 8, No. 552. (DOI) (Weblink)

  • Monteleone, Stefania; Lieb, Andreas; Pinggera, Alexandra; Negro, Giulia; Fuchs, Julian E.; Hofer, Florian; Striessnig, Jörg; Tuluc, Petronel; Liedl, Klaus R (2017): Mechanisms Responsible for ω-Pore Currents in Cav Calcium Channel Voltage-Sensing Domains.
    In: BIOPHYSICAL JOURNAL 113/7, S. 1485 - 1495. (DOI) (Weblink)

  • Passler, Peter P.; Hofer, Thomas S. (2017): Conserving the linear momentum in stochastic dynamics: Dissipative particle dynamics as a general strategy to achieve local thermostatization in molecular dynamics simulations.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 38/5, S. 265 - 275. (DOI)

  • Rossi, Daniela; Rui, Marta; Di Giacomo, Marcello; Schepmann, Dirk; Wünsch, Bernhard; Monteleone, Stefania; Liedl, Klaus R; Collina, Simona (2017): Gaining in pan-affinity towards sigma 1 and sigma 2 receptors. SAR studies on arylalkylamines.
    In: Bioorganic & Medicinal Chemistry 25/1, S. 11 - 19. (DOI)

  • Schauperl, Michael; Czodrowski, Paul; Fuchs, Julian E.; Huber, Roland G.; Waldner, Birgit J.; Podewitz, Maren; Kramer, Christian; Liedl, Klaus R (2017): Binding Pose Flip Explained via Enthalpic and Entropic Contributions.
    In: Journal of Chemical Information and Modeling 57/2, S. 345 - 354. (DOI) (Weblink)

  • Schauperl, Michael; Podewitz, Maren; Ortner, Teresa S.; Waibl, Franz; Thöny, Alexander; Lörting, Thomas; Liedl, Klaus R (2017): Balance between hydration enthalpy and entropy is important for ice binding surfaces in Antifreeze Proteins.
    In: Scientific Reports 7, No. 11901. (DOI) (Weblink)

  • Schmitt, Martin K.; Podewitz, Maren; Liedl, Klaus R.; Huppertz, Hubert (2017): High-Pressure Synthesis and Characterization of the Ammonium Yttrium Borate (NH4)YB8O14.
    In: INORGANIC CHEMISTRY 56, S. 14291 - 14299.

  • Schuler, M.J.; Hofer, T.S.; Huck, C.W. (2017): Assessing the predictability of anharmonic vibrational modes at the example of hydroxyl groups – ad hoc construction of localised modes and the influence of structural solute–solvent motifs.
    In: Physical Chemistry Chemical Physics 19, S. 11990 - 12001. (DOI)

  • Vitzthum, Daniela; Schauperl, Michael; Liedl, Klaus R.; Huppertz, Hubert (2017): High-pressure synthesis and crystal structure of In3B5O12.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 72/1, S. 69 - 76. (DOI)

Zeitschriftenbeitrag (anderer)
  • Bruns, J.; Podewitz, M.; Schauperl, M.; Liedl, K. R.; Janka, O.; Huppertz, H (2017): Cover Profile: Ag[B(SO4)2] – Synthesis, Crystal Structure, and Characterization of the First Precious-Metal Borosulfate.
    In: European Journal Of Inorganic Chemistry 34, S. 3980. (DOI) (Weblink)

  • Stemeseder, Teresa; Freier, Regina; Wildner, Sabrina; Fuchs, Julian E.; Briza, Peter; Lang, Roland; Batanero, Eva; Lidholm, Jonas; Liedl, Klaus R.; Campo, Paloma; Hawranek, Thomas; Villalba, Mayte; Brandstetter, Hans; Ferreira, Fatima; Gadermaier, Gabriele (2017): Crystal structure of Pla l 1 reveals both structural similarity and allergenic divergence within the Ole e 1–like protein family.
    In: JOURNAL OF ALLERGY AND CLINICAL IMMUNOLOGY 140/1, S. 277 - 280. (DOI) (Weblink)



Publikationen 2016

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Abbasi, SumraWajid; Raza, Saad; Azam, Seyed Sikander; Liedl, Klaus R.; Fuchs, Julian E. (2016): Interaction mechanisms of a melatonergic inhibitor in the melatonin synthesis pathway.
    In: Journal of Molecular Liquids 221, S. 507 - 517. (DOI) (Weblink)

  • Braun, D.E.; Gelbrich, T.; Wurst, K.; Griesser, U.J. (2016): Computational and Experimental Characterization of Five Crystal Forms of Thymine: Packing Polymorphism, Polytypism/Disorder and Stoichiometric 0.8-Hydrate.
    In: Crystal Growth & Design 16/6, S. 3480 - 3496. (DOI) (Weblink)

  • Glätzle, Matthias; Schauperl, Michael; Hejny, Clivia; Tribus, Martina; Liedl, Klaus R.; Huppertz, Hubert (2016): Orthorhombic HP-REOF (RE = Pr, Nd, Sm – Gd) – High-Pressure Syntheses and Single-Crystal Structures (RE = Nd, Sm, Eu).
    In: Zeitschrift Für Anorganische Und Allgemeine Chemie 642/20, S. 1134 - 1142. (DOI)

  • Hitzenberger, Manuel; Hofer, Thomas S. (2016): The influence of metal-ion binding on the structure and surface composition of Sonic Hedgehog: a combined classical and hybrid QM/MM MD study.
    In: Physical Chemistry Chemical Physics 18/32, S. 22254 - 22265. (DOI)

  • Hitzenberger, Manuel; Ratanasak, Manussada; Parasuk, Vudhichai; Hofer, Thomas S. (2016): Optimizing link atom parameters for DNA QM/MM simulations.
    In: Theoretical Chemistry Accounts 135, Nr. 47. (DOI)

  • Kamenik, Anna S.; Kahler, Ursula; Fuchs, Julian E.; Liedl, Klaus R. (2016): Localization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD.
    In: Journal of Chemical Theory and Computation 12/8, S. 3449 - 3455. (DOI) (Weblink)

  • Kramer, Christian; Mochalski, Pawel; Unterkofler, Karl; Agapiou, Agapios; Ruzsanyi, Veronika; Liedl, Klaus R. (2016): Prediction of blood:air and fat:air partition coefficients of volatile organic compounds for the interpretation of data in breath gas analysis.
    In: Journal of Breath Research 10/1, No. 017103. (DOI) (Weblink)

  • Kuenzer, Ulrich; Sorarù, Jan-Andrè; Hofer, Thomas S. (2016): Pushing the limit for the grid-based treatment of Schrödinger's equation: a sparse Numerov approach for one, two and three dimensional quantum problems.
    In: Physical Chemistry Chemical Physics 18/46, S. 31521 - 31533. (DOI)

  • Laffleur, F.; Bacher, L.; Vanicek, S.; Menzel, C.; Muhammad, I. (2016): Next generation of buccadhesive excipient: Preactivated carboxymethyl cellulose.
    In: International Journal of Pharmaceutics 500/1-2, S. 120 - 127. (DOI) (Weblink)

  • Li, Ch.; Wurst, K.; Jockusch, St.; Gruber, K.; Podewitz, M.; Liedl, K. R.; Kräutler, B. (2016): Chlorophyll-Derived Yellow Phyllobilins of Higher Plants are Medium-Responsive, Chiral Photoswitches.
    In: Angewandte Chemie International Edition 55/51, S. 15760 - 15765. (DOI) (Weblink)

  • Löffler, Johannes R.; Ehmki, Emanuel S.R.; Fuchs, Julian E.; Liedl, Klaus R. (2016): Kinetic barriers in the isomerization of substituted ureas: implications for computer-aided drug design.
    In: Journal of Computer-Aided Molecular Design 30/5, S. 391 - 400. (DOI) (Weblink)

  • Machado, Y.; Freier, R.; Scheiblhofer, S.; Thalhamer, T.; Mayr, M.; Briza, P.; Grutsch, S.; Ahammer, L.; Fuchs, J.; Wallnöfer, H.; Isakovic, A.; Kohlbauer, V.; Hinterholzer, A.; Steiner, M.; Danzer, M.; Horejs-Hoeck, J.; Ferreira, F.; Liedl, KR.; Tollinger, M.; Lackner, P.; Johnson, CM.; Brandstetter, H.; Thalhamer, J.; Weiss, R. (2016): Fold-stability during endolysosomal acidification is a key factor for allergenicity and immunogenicity of the major birch pollen allergen.
    In: JOURNAL OF ALLERGY AND CLINICAL IMMUNOLOGY 137/5, S. 1525 - 1534. (DOI) (Weblink)

  • Moin, S. Tarique; Hofer, Thomas S. (2016): Zinc-and copper-porphyrins in aqueous solution–two similar complexes with strongly contrasting hydration.
    In: Molecular BioSystems 12/7, S. 2288 - 2295. (DOI)

  • Reintjes, Anja; Fuchs, Julian E.; Kremser, Leopold; Lindner, Herbert H.; Liedl, Klaus R.; Huber, Lukas A.; Valovka, Taras (2016): Asymmetric arginine dimethylation of RelA provides a repressive mark to modulate TNFα/NF-κB response.
    In: Proceedings of the National Academy of Sciences 113/16, S. 4326 - 4331. (DOI) (Weblink)

  • Saleh, Muhammad; Hofer, Thomas S. (2016): Structure and dynamics of Ni 2+ in liquid ammonia: A quantum mechanical charge field molecular dynamics (QMCF-MD) study.
    In: Chemical Physics Letters 661, S. 274 - 278. (DOI)

  • Schauperl, Michael; Podewitz, Maren; Waldner, Birgit J.; Liedl, Klaus R. (2016): Enthalpic and Entropic Contributions to Hydrophobicity.
    In: Journal of Chemical Theory and Computation 12/9, S. 4600 - 4610. (DOI) (Weblink)

  • Scherl, M.; Müller, Th.; Kreutz, C.; Huber, R.G.; Zass, E.; Liedl, K.; Kräutler, B. (2016): Chlorophyll Catabolites in Fall Leaves of the Wych Elm Tree Present a Novel Glycosylation Motif.
    In: Chemistry - A European Journal 22/28, S. 9498 - 9503. (DOI) (Weblink)

  • Tirler, Andreas O.; Hofer, Thomas S. (2016): The structural influence of Ca 2+ counter-ions on uranyl (vi) tricarbonate in aqueous solution.
    In: Dalton Transactions 45/12, S. 4983 - 4988. (DOI)

  • VITZTHUM, Daniela; SCHAUPERL, Michael; STRABLER, Christof M.; BRÜGGELLER, Peter; LIEDL, Klaus R.; GRIESSER, Ulrich J.; HUPPERTZ, Hubert (2016): New High-Pressure Gallium Borate Ga2B3O7(OH) with Photocatalytic Activity.
    In: INORGANIC CHEMISTRY 55, S. 676 - 681. (DOI) (Weblink)

  • Waldner, Birgit J.; Fuchs, Julian E.; Huber, Roland G.; von Grafenstein, Susanne; Schauperl, Michael; Kramer, Christian; Liedl, Klaus R. (2016): Quantitative Correlation of Conformational Binding Enthalpy with Substrate Specificity of Serine Proteases.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 120/2, S. 299 - 308. (DOI) (Weblink)

  • Waldner, Birgit J.; Fuchs, Julian E.; Schauperl, Michael; Kramer, Christian; Liedl, Klaus R. (2016): Protease Inhibitors in View of Peptide Substrate Databases.
    In: Journal of Chemical Information and Modeling 56/6, S. 1228 - 1235. (DOI)

  • Wang, Yin; Gkeka, Paraskevi; Fuchs, Julian E.; Liedl, Klaus R.; Cournia, Zoe (2016): DPPC-cholesterol phase diagram using coarse-grained Molecular Dynamics simulations.
    In: BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES 1858/11, S. 2846 - 2857. (DOI) (Weblink)

  • Xu, Zhongli; von Grafenstein, Susanne; Walther, Elisabeth; Fuchs, Julian E.; Liedl, Klaus R.; Sauerbrei, Andreas; Schmidtke, Michaela (2016): Sequence diversity of NanA manifests in distinct enzyme kinetics and inhibitor susceptibility.
    In: Scientific Reports 6, Article No. 25169. (DOI) (Weblink)

Patente

Patent
  • Albertini, E.; Mayr, E.; Taferner, A.; Pircher, H.; Jansen-Duerr, P.; von Grafenstein, S.; Kramer, C.; Liedl, K. R.; Diener, T.; Metzger, C.: Uses of FAHD1. World Intellectual Property Organization, WO 2016/066849 A1 (2016).



Publikationen 2015

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Anusha, Sebastian; Sinha, Ameya; Babu Rajeev, C. P.; Chu, Trang T. T.; Mathai, Jessin; Ximei, Huang; Fuchs, Julian E.; Shivananju, Nanjundaswamy; Bender, Andreas; Preiser, Peter Rainer; Rangappa, Kanchugarakoppal S.; Basappa, X; Chandramohandas, Rajesh (2015): Synthesis, characterization and in vitro evaluation of novel enantiomerically-pure sulphonamide antimalarials.
    In: ORGANIC & BIOMOLECULAR CHEMISTRY 13/43, S. 10681 - 10690. (DOI)

  • Bublin, Merima; Kostadinova, Maria; Fuchs, Julian E.; Ackerbauer, Daniela; Moraes, Adolfo H.; Almeida, Fabio C. L.; Lengger, Nina; Hafner, Christine; Ebner, Christof; Radauer, Christian; Liedl, Klaus R.; Valente, Ana Paula; Breiteneder, Heimo (2015): A Cross-Reactive Human Single-Chain Antibody for Detection of Major Fish Allergens, Parvalbumins, and Identification of a Major IgE-Binding Epitope.
    In: PLoS One 10/11, S. e0142625. (DOI)

  • Canaval, Lorenz R.; Hadisaputra, Saprizal; Hofer, Thomas S. (2015): Remarkable Conformational Flexibility of Aqueous 18-Crown-6 and its Strontium (II) Complex-Ab initio Molecular Dynamics Simulations.
    In: Physical Chemistry Chemical Physics 17/25, S. 16359 - 16366. (DOI)

  • Canaval, Lorenz R.; Passler, Peter P.; Rode, Bernd M. (2015): The hydration properties of Gd (III) and Tb (III): An ab initio quantum mechanical molecular dynamics study.
    In: Chemical Physics Letters 625, S. 116 - 120. (DOI)

  • Canaval, Lorenz R.; Rode, Bernd M. (2015): The hydration properties of Eu(II) and Eu(III): An ab initio quantum mechanical molecular dynamics study.
    In: Chemical Physics Letters 618, S. 78 - 82. (DOI)

  • Dao-Huy, T.; Waldner, Birgit J.; Wimmer, Laurin; Schnürch, Michael; Mihovilovic, Marko D. (2015): Synthesis of endo- and exo-N-Protected 5-Arylated 2-Aminothiazoles through Direct Arylation: An Efficient Route to Cell Differentiation Accelerators.
    In: EUROPEAN JOURNAL OF ORGANIC CHEMISTRY 2015/21, S. 4765 - 4771. (DOI)

  • Eklund, Lars; Hofer, Thomas S.; Persson, Ingmar (2015): Structure and water exchange dynamics of hydrated oxo halo ions in aqueous solution using QMCF MD simulation, large angle X-ray scattering and EXAFS.
    In: Dalton Transactions 44/4, S. 1816 - 1828. (DOI)

  • Fuchs, Julian E.; Huber, Roland G.; Waldner, Birgit J.; Kahler, Ursula; von Grafenstein, Susanne; Kramer, Christian; Liedl, Klaus R. (2015): Dynamics Govern Specificity of a Protein-Protein Interface: Substrate Recognition by Thrombin.
    In: PLoS One 10/10, No. e0140713. (DOI)

  • Fuchs, Julian E.; Waldner, Birgit J.; Huber, Roland G.; von Grafenstein, S.; Kramer, Christian; Liedl, Klaus R. (2015): Independent Metrics for Protein Backbone and Side-Chain Flexibility: Time Scales and Effects of Ligand Binding.
    In: Journal of Chemical Theory and Computation 11/3, S. 851 - 860. (DOI)

  • Fuchs, Julian E.; Wellenzohn, Bernd; Weskamp, Nils; Liedl, Klaus R. (2015): Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical Applications.
    In: Journal of Chemical Information and Modeling 55/11, S. 2315 - 2323. (DOI)

  • Hitzenberger, Manuel; Hofer, Thomas S (2015): Probing the range of applicability of structure‐and energy‐adjusted QM/MM link bonds.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 36/26, S. 1929 - 1939. (DOI)

  • Hofer, Thomas S.; Tirler, Andreas O. (2015): Combining 2d-Periodic Quantum Chemistry with Molecular Force Fields: A Novel QM/MM Procedure for the Treatment of Solid-State Surfaces and Interfaces.
    In: Journal of Chemical Theory and Computation 11/12, S. 5873 - 5887. (DOI)

  • Huber, Roland G.; Eibl, Clarissa; Fuchs, Julian E. (2015): Intrinsic Flexibility of NLRP Pyrin Domains is a Key Factor in their Conformational Dynamics, Fold Stability and Dimerization.
    In: Protein Science 24/2, S. 174 - 181. (DOI) (Weblink)

  • Ikram, Muhammad; Rehman, Sadia; Khan, Ajmal; Baker, Robert J.; Hofer, Thomas S.; Fazle, Subhan; Qyaum, Mughal; Schulzke, Carola (2015): Synthesis, characterization, antioxidant and selective xanthine oxidase inhibitory studies of transition metal complexes of novel amino acid bearing Schiff base ligand.
    In: Inorganica Chimica Acta 428, S. 117 - 126. (DOI) (Weblink)

  • Kramer, Christian; Fuchs, Julian E.; Liedl, Klaus R. (2015): Strong Nonadditivity as a Key Structure–Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts.
    In: Journal of Chemical Information and Modeling 55/3, S. 483 - 494. (DOI)

  • Kramer, Christian; Podewitz, Maren; Ertl, Peter; Liedl, Klaus R. (2015): Unique Macrocycles in the Taiwan Traditional Chinese Medicine Database.
    In: Planta Medica 81/6, S. 459 - 466. (DOI)

  • Lutz, O.M.D.; Rode, B.M.; Bonn, G.K.; Huck, C.W. (2015): The performance of RI-MP2 based potential energy surfaces in a vibrational self-consistent field treatment.
    In: Chemical Physics Letters 619, S. 66 - 70. (DOI)

  • Messner, Christoph B.; Bonn, Gunther K.; Hofer, Thomas S. (2015): QM/MM MD simulations of La(III)-phosphopeptide complexes.
    In: Molecular BioSystems 11/1, S. 232 - 238. (DOI)

  • ORTNER, Teresa; SCHAUPERL, Michael; WURST, Klaus; HOFER, Thomas S.; HUPPERTZ, Hubert (2015): Synthesis and characterization of a disordered variant of KB5O7(OH)2.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 70/9, S. 649 - 658. (DOI)

  • Passler, Peter P.; Rode, Bernd M. (2015): The properties of trivalent praseodymium, neodymium, promethium and samarium ions in water: A quantum mechanical molecular dynamics study.
    In: Chemical Physics Letters 642, S. 12 - 16. (DOI) (Weblink)

  • Passler, Peter P.; Rode, Bernd M. (2015): Thulium(III) and ytterbium(III) in aqueous solution ab initio quantum mechanical charge field molecular dynamics studies.
    In: Chemical Physics Letters 638, S. 128 - 132. (DOI)

  • Pinggera, A; Lieb, A; Benedetti, B; Lampert, M; Monteleone, S; Liedl, KR; Tuluc, P; Striessnig, J (2015): CACNA1D de novo mutations in autism spectrum disorders activate Cav1.3 L-type Ca2+ channels.
    In: BIOLOGICAL PSYCHIATRY 77/9, S. 816 - 822. (DOI) (Weblink)

  • Pircher, Haymo; von Grafenstein, S; Diener, Thomas; Metzger, Christina; Albertini, Eva; Taferner, Andrea; Unterluggauer, Hermann; Kramer, C; Liedl, KR; Jansen-Dürr, Pidder (2015): Identification of FAH Domain-containing Protein 1 (FAHD1) as Oxaloacetate Decarboxylase.
    In: Journal of Biological Chemistry 290/11, S. 6755 - 6762. (DOI)

  • Prasetyo, Niko; Canaval, Lorenz R.; Wijaya, Karna; Armunanto, Ria (2015): Lithium(I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamics simulation study.
    In: Chemical Physics Letters 619, S. 158 - 162. (DOI) (Weblink)

  • Pummer, B. G.; Budke, C.; Augustin-Bauditz, S.; Nidermeier, D.; Felgitsch, L.; Kampf, C.J.; Huber, R.G.; Liedl, K.R.; Loerting, T.; Moschen, T.; Schauperl, M.; Tollinger, M.; Morris, C.E.; Wex, H.; Grothe, H.; Pöschl, U.; Koop, T.; Fröhlich-Nowoisky, J. (2015): Ice nucleation by water-soluble macromolecules.
    In: Atmospheric Chemistry and Physics 15, S. 4077 - 4091. (DOI) (Weblink)

  • RICHTER, M.; SCHUMANN, L.; WALTHER, E.; HOFFMANN, A.; BRAUN, H.; GRIENKE, U.; ROLLINGER, J.M.; VON GRAFENSTEIN, S.; LIEDL, K.R.; KIRCHMAIR, J.; WUTZLER, P.; SAUERBREI, A.; SCHMIDTKE, M. (2015): Complementary Assays Helping to Overcome Challenges for Identifying Neuraminidase Inhibitors.
    In: Future Virology 10/2, S. 77 - 88. (Weblink)

  • Schauperl, Michael; Fuchs, Julian E.; Waldner, Birgit J.; Huber, Roland G.; Kramer, Christian; Liedl, Klaus R (2015): Characterizing Protease Specificity: How Many Substrates Do We Need?
    In: PLoS One 10/11, No. e0142658. (DOI) (Weblink)

  • SOHR, Gerhard; CIAGHI, Nina; SCHAUPERL, Michael; WURST, Klaus; LIEDL, Klaus R.; HUPPERTZ, Hubert (2015): High-Pressure Synthesis of Cd(NH3)2[B3O5(NH3)]2: Pioneering the Way to the Substance Class of Ammine Borates.
    In: Angewandte Chemie International Edition 54/21, S. 6360 - 6363. (DOI)

  • SOHR, Gerhard; FALKOWSKI, Viktoria; SCHAUPERL, Michael; LIEDL, Klaus R.; HUPPERTZ, Hubert (2015): Structure, Thermal Behavior, and Vibrational Spectroscopy of the Silver Borate AgB3O5.
    In: European Journal Of Inorganic Chemistry 2015/3, S. 527 - 533. (DOI)

  • Taferner, Andrea; Pircher, Haymo; Koziel, Rafal; von Grafenstein, Susanne; Baraldo, Giorgia; Palikaras, Konstantinos; Liedl, Klaus R.; Tavernarakis, Nektarios; Jansen-Dürr, Pidder (2015): FAH domain containing protein 1 (FAHD-1) is required for mitochondrial function and locomotion activity in C. elegans.
    In: PLoS One 10/8, No. e0134161. (DOI) (Weblink)

  • Tirler, Andreas O.; Hofer, Thomas S. (2015): A Comparative Study of [CaEDTA]2- and [MgEDTA]2-: Structural and Dynamical Insights from Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 119/27, S. 8613 - 8622. (DOI) (Weblink)

  • Tirler, Andreas O.; Passler, Peter P.; Rode, Bernd M. (2015): The lanthanoid hydration properties beyond the ‘Gadolinium Break’: Dysprosium (III) and holmium (III), an ab initio quantum mechanical molecular dynamics study.
    In: Chemical Physics Letters 635, S. 120 - 126. (DOI)

  • Tirler, Andreas O.; Persson, Ingmar; Hofer, Thomas S.; Rode, Bernd M. (2015): Is the Hexacyanoferrate(II) Anion Stable in Aqueous Solution? A Combined Theoretical and Experimental Study.
    In: INORGANIC CHEMISTRY 54/12, S. 10335 - 10341. (DOI)

  • VON GRAFENSTEIN, S.; WALLNÖFER, H.G.; KIRCHMAIR, J.; FUCHS, J.E.; HUBER, R.G.; SCHMIDTKE, M.; SAUERBREI, A.; ROLLINGER, J.M.; LIEDL, K.R. (2015): Interface Dynamics Explain Assembly Dependency of Influenza Neuraminidase Catalytic Activity.
    In: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 33/1, S. 104 - 120. (DOI) (Weblink)

  • WALTHER, E.; RICHTER, M.; XU, Z.; KRAMER, C.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; GRIENKE, U.; ROLLINGER, J.M.; LIEDL, K.R.; SLEVOGT, H.; SAUERBREI, A.; SALUZ, H.P.; PFISTER, W.; SCHMIDTKE, M. (2015): Antipneumococcal activity of neuraminidase inhibiting artocarpin.
    In: International Journal of Medical Microbiology 305/3, S. 289 - 297. (DOI)

  • Wiedemair, Martin J.; Hitzenberger, M.; Hofer, Thomas S. (2015): Tuning the reactivity of a dissociative force field: proton transfer properties of aqueous H3O+ and their dependence on the three-body interaction.
    In: Physical Chemistry Chemical Physics 17/16, S. 10934 - 10943. (DOI) (Weblink)

Zeitschriftenbeitrag (Nachdruck)
  • SOHR, Gerhard; CIAGHI, Nina; SCHAUPERL, Michael; WURST, Klaus; LIEDL, Klaus R.; HUPPERTZ, Hubert (2015): Hochdrucksynthese von Cd(NH3)2[B3O5(NH3)]2: ein grundlegender Weg in die Substanzklasse der Amminborate.
    In: Angewandte Chemie 127/21, S. 6458 - 6461. (DOI)

Sammelbandaufsatz (Originalarbeit)
  • Hofer, Thomas S. (2015): Probing Proton Transfer Reactions in Molecular Dynamics—A Crucial Prerequisite for QM/MM Simulations Using Dissociative Models.
    In: Rivail, Jean-Lois; Ruiz-Lopez, Manuel; Assfeld, Xavier: Quantum Modeling of Complex Molecular Systems. Cham: Springer International Publishing (= Challenges and Advances in Computational Chemistry and Physics, 21), ISBN 978-3-319-21625-6, S. 115 - 134. (DOI)

  • Kuenzer, U; Husty, M. (2015): Joint Trajectory Optimization Using All Solutions of Inverse Kinematics of General 6-R Robots.
    In: Ceccarelli, Marco; Hernandez, Eusebio (Eds.): Multibody Mechatronic Systems. Proceedings of the MUSME Conference held in Huatulco, Mexico, October 21-24, 2014. Dordrecht - Heidelberg - London - New York - Berlin: Springer (= Mechanism and Machine Science, 25), ISBN 978-3-319-09857-9, S. 423 - 432. (DOI) (Weblink)



Publikationen 2014

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Ackaert, Chloe; Kofler, Stefan; Horejs-Hoeck, Jutta; Zulehner, Nora; Asam, Claudia; von Grafenstein, Susanne; Fuchs, Julian E.; Briza, Peter; Liedl, Klaus R.; Bohle, Barbara; Ferreira, Fatima; Brandstetter, Hans; Oostingh, Gertie J.; Duschl, Albert (2014): The Impact of Nitration on the Structure and Immunogenicity of the Major Birch Pollen Allergen Bet v 1.0101.
    In: PLoS One 9/8, No. e104520. (DOI)

  • Bhattacharjee, A.; Weiss, A. K. H; Artero, V.; Field, Martin J.; Hofer, Thomas S. (2014): Electronic Structure and Hydration of Tetramine Cobalt Hydride Complexes.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118/20, S. 5551 - 5561. (DOI)

  • Bren, Urban; Fuchs, Julian E.; Oostenbrink, Chris (2014): Cooperative Binding of Aflatoxin B1 by Cytochrome P450 3A4: A Computational Study.
    In: CHEMICAL RESEARCH IN TOXICOLOGY 27/12, S. 2136 - 2147. (DOI)

  • Canaval, L.R.; Lutz, O.M.D.; Weiss, A. K. H.; Huck, C.W.; Hofer, T. (2014): A Dissociative Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation and Infrared Experiments Reveal Characteristics of the Strongly Hydrolytic Arsenic(III).
    In: INORGANIC CHEMISTRY 53/22, S. 11861 - 11870. (DOI)

  • Eklund, L.; Hofer, Thomas S.; Weiss, Alexander K. H.; Tirler, Andreas O.; Persson, Ingmar (2014): Structure and water exchange of the hydrated thiosulfate ion in aqueous solution using QMCF MD simulation and large angle X-ray scattering.
    In: Dalton Transactions 43/33, S. 12711 - 12720. (DOI)

  • Fuchs, Julian E.; Fuchs, Dietmar; Liedl, Klaus R. (2014): Dynamic regulation of phenylalanine hydroxylase.
    In: Pteridines 25/2, S. 33 - 39. (DOI)

  • Fuchs, Julian E.; von Grafenstein, Susanne; Huber, Roland G.; Wallnoefer, Hannes G.; Liedl, Klaus R. (2014): Specificity of a protein-protein interface: Local dynamics direct substrate recognition of effector caspases.
    In: PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS 82/4, S. 546 - 555. (DOI) (Weblink)

  • Grafenstein, S; Fuchs, JE; Huber, MM; Bassi, A; Lacetera, A; Ruzsanyi, V; Troppmair, J; Amann, A; Liedl, K (2014): Precursors for cytochrome P450 profiling breath tests from an in silico screening approach.
    In: Journal of Breath Research 8/4, No. 046001. (DOI)

  • GRIENKE, U.; BRAUN, H.; SEIDEL, N.; KIRCHMAIR, J.; RICHTER, M.; KRUMBHOLZ, A.; VON GRAFENSTEIN, S.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2014): Computer-Guided Approach to Access the Anti-influenza Activity of Licorice Constituents.
    In: Journal of Natural Products 77/3, S. 563 - 570. (DOI)

  • Grutsch, S.; Fuchs, JE; Freier, R.; Kofler, S.; Bibi, M.; Asam, C.; Wallner, M.; Ferreira, F.; Brandstetter, H.; Liedl, K.; Tollinger, M. (2014): Ligand binding modulates structural dynamics and compactness of the major birch pollen allergen.
    In: BIOPHYSICAL JOURNAL 107/12, S. 2963 - 2972. (DOI)

  • Hadisaputra, Saprizal; Canaval, Lorenz R.; Pranowo, Harno D.; Armunanto, Ria (2014): Theoretical study of substituent effects on Cs+/Sr2+–dibenzo-18-crown-6 complexes.
    In: Monatshefte für Chemie - Chemical Monthly 145/5, S. 737 - 745. (DOI)

  • Hadisaputra, Saprizal; Canaval, Lorenz R.; Pranowo, Harno Dwi; Armunanto, Ria (2014): Theoretical Study on the Extraction of Alkaline Earth Salts by 18-Crown-6: Roles of Counterions, Solvent Types and Extraction Temperatures.
    In: Indonesian Journal of Chemistry 14/2, S. 199 - 208. (Weblink)

  • Hofer, Thomas S. (2014): Perspectives for hybrid ab initio/molecular mechanical simulations of solutions: From complex chemistry to proton-transfer reactions and interfaces.
    In: PURE AND APPLIED CHEMISTRY 86/2, S. 1 - 13. (DOI) (Weblink)

  • Huber, Roland G.; Margreiter, Michael A.; Fuchs, Julian E.; von Grafenstein, Susanne; Tautermann, Christopher S.; Liedl, Klaus R.; Fox, Thomas (2014): Heteroaromatic π-Stacking Energy Landscapes.
    In: Journal of Chemical Information and Modeling 54/5, S. 1371 - 1379. (DOI)

  • Keller, M. A.; Zander, U.; Fuchs, J. E.; Kreutz, C.; Watschinger, K.; Müller, T.; Golderer, G.; Liedl, K. R.; Ralser, M.; Kräutler, B.; Werner, E. R.; Marquez, J. A. (2014): A Gatekeeper Helix Determines the Substrate Specificity of Sjögren-Larsson Syndrome Enzyme Fatty Aldehyde Dehydrogenase.
    In: Nature Communications 5, Art. Nr. 4439. (DOI)

  • Kramer, Christian; Fuchs, Julian E.; Whitebread, Steven; Gedeck, Peter; Liedl, Klaus R. (2014): Matched Molecular Pair Analysis: Significance and the Impact of Experimental Uncertainty.
    In: JOURNAL OF MEDICINAL CHEMISTRY 57/9, S. 3786 - 3802. (DOI)

  • Kramer, Christian; Spinn, Alexander; Liedl, Klaus R. (2014): Charge Anisotropy: Where Atomic Multipoles Matter Most.
    In: Journal of Chemical Theory and Computation 10/10, S. 4488 - 4496. (DOI)

  • Lutz, Oliver M. D.; Bonn, Guenther K.; Rode, Bernd M.; Huck, Christian W. (2014): Reproducible quantification of ethanol in gasoline via a customized mobile near-​infrared spectrometer.
    In: Analytica Chimica Acta 826, S. 61 - 68. (DOI)

  • Lutz, Oliver M. D.; Rode, Bernd M.; Bonn, Günter K.; Huck, Christian W. (2014): The impact of highly correlated potential energy surfaces on the anharmonically corrected IR spectrum of acetonitrile.
    In: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 131, S. 545 - 555. (DOI)

  • Lutz, OMD; Messner, CB; Hofer, TS; Canaval, LR; Bonn, GK; Huck, CW (2014): Computational Vibrational Spectroscopy of glycine in aqueous solution – Fundamental considerations towards feasible methodologies.
    In: Chemical Physics 435, S. 21 - 28. (DOI) (Weblink)

  • Lutz, O.M.D; Rode, B.; Bonn, G.K.; Huck, C.W. (2014): Largely Reduced Grid Densities in a Vibrational Self-Consistent Field Treatment Do Not Significantly Impact the Resulting Wavenumbers.
    In: MOLECULES 19/12, S. 21253 - 21275. (DOI)

  • Messner, Christoph B.; Lutz, Oliver M. D.; Rainer, Matthias; Huck, Christian W.; Hofer, Thomas S.; Rode, Bernd M.; Bonn, Guenther K. (2014): Structure and Dynamics of Chromatographically Relevant Fe(III)​-​Chelates.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118/42, S. 12232 - 12238. (DOI) (Weblink)

  • Moin, S. Tarique; Hofer, Thomas S. (2014): Hydration of Porphyrin and Mg-Porphyrin: Ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulations.
    In: Molecular BioSystems 10/1, S. 117 - 127. (Weblink)

  • Moin, S. Tarique; Hofer, Thomas S. (2014): Hydration of the cyanide ion: an ab initio quantum mechanical charge field molecular dynamics study.
    In: Physical Chemistry Chemical Physics 16/47, S. 26075 - 26083. (DOI) (Weblink)

  • Moin, S. Tarique; Weiss, Alexander K. H.; Rode, Bernd M. (2014): Ionized CO2 and SO2 in aqueous environment: Ab initio QMCF-MD studies.
    In: Computational and Theoretical Chemistry 1034, S. 85 - 93. (DOI)

  • Ronau, Judith A.; Paul, Lake N.; Fuchs, Julian E.; Liedl, Klaus R.; Abu-Omar, Mahdi M.; Das, Chittaranjan (2014): A Conserved Acidic Residue in Phenylalanine Hydroxylase Contributes to Cofactor Affinity and Catalysis.
    In: Biochemistry 53/43, S. 6834 - 6848. (DOI) (Weblink)

  • Ruzsanyi, V; Lederer, W; Seger, C; Calenic, B; Liedl, KR; Amann, A (2014): Non-13CO2 targeted breath tests: a feasibility study.
    In: Journal of Breath Research 8/4, No. 046005. (DOI)

  • Sakwarathorn, Theerathad; Pongstabodee, Sangobtip; Vchirawongkwin, Viwat; Canaval, Lorenz R.; Tirler, Andreas O.; Hofer, Thomas S. (2014): Characteristics of Selenate in Aqueous Solution - An ab initio QMCF-MD Study.
    In: Chemical Physics Letters 595-596, S. 226 - 229. (DOI)

  • Schemeth, Dieter; Rainer, Matthias; Messner, Christoph B.; Rode, Bernd M.; Bonn, Guenther K. (2014): Lanthanide-​IMAC enrichment of carbohydrates and polyols.
    In: BIOMEDICAL CHROMATOGRAPHY 28/3, S. 412 - 418. (DOI)

  • Tirler, Andreas O.; Hofer, Thomas S. (2014): Structure and Dynamics of the Uranyl Tricarbonate Complex in Aqueous Solution: Insights from Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 118/45, S. 12938 - 12951. (DOI) (Weblink)

  • Wiedemair, Martin J.; Weiss, Alexander K. H.; Rode, Bernd M (2014): Ab initio quantum mechanical simulations confirm the formation of all postulated species in ionic dissociation.
    In: Physical Chemistry Chemical Physics 16, S. 7368 - 7376. (DOI)

Zeitschriftenbeitrag (Meeting-Abstract)
  • Kramer, Christian; Liedl, Klaus R. (2014): Limits to molecular matched-pair analysis: the experimental uncertainty case.
    In: Journal of Cheminformatics 6/Suppl 1, S. O6. (DOI)

  • Liedl, Klaus R. (2014): Entropy in specificity and thermodynamics of binding.
    In: Journal of Cheminformatics 66/Suppl 1, S. O8. (DOI) (Weblink)

  • MAIR, C.E.; GRIENKE, U.; DRASCHL, C.; KRAMER, C.; RICHTER, M.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2014): Linking ethnopharmacology with phenotypic and virtual screening for the identification of antiviral agents from natural sources.
    In: Planta Medica 80/16, S. 1378. (DOI)

Sammelbandaufsatz (Originalarbeit)
  • von Grafenstein, Susanne; Fuchs, Julian E.; Liedl, Klaus R. (2014): (How to) Profit from Molecular Dynamics-based Ensemble Docking.
    In: Gorb, Leonid; Kuz'min, Victor; Muratov, Eugene: Applications of Computational Techniques in Pharmacy and Medicine. Dordrecht - Heidelberg - London - New York - Berlin: Springer (= Challenges and Advances in Computational Chemistry and Physics, 17), ISBN 978-94-017-9256-1, S. 501 - 538. (DOI) (Weblink)

Beitrag in Proceedingsband (Abstract)
  • MAIR, C.E.; GRIENKE, U.; DRASCHL, C.; KRAMER, C.; RICHTER, M.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2014): Linking ethnopharmacology with phenotypic and virtual screening for the identification of antiviral agents from natural sources.
    In: Book of Abstracts - 62nd International Congress and Annual Meeting of the Society for Medicinal Plant and Natural Product Research, Guimaraes, 31.08.2014 - 04.09.2014. Guimarães: University of Minho, S. 90.

  • TEMML, V.; KASERER, T.; STEFANOVIC, I.; VON GRAFENSTEIN, S.; FUCHS, J.E.; LIEDL, K.R.; SCHUSTER, D. (2014): Natural products interacting with 5-lipoxygenase –but how and where?
    In: Book of Abstracts - International Symposium "Natural Products and Drug Discovery - Future Perspectives". Innsbruck: Eigenverlag - Universität Innsbruck.

Zeitschriftenbeitrag, transferorientierter
  • Kramer, Christian (2014): Wissen statt Nichtwissen: Effizienteres Medikamentendesign durch das Verständnis experimenteller Unsicherheit.
    In: q&more 1.14, S. 6 - 11. (Weblink)

Medienbeiträge

Beitrag in Fernsehen
  • LIEDL, Klaus: Der Supercomputer der Uni Innsbruck (Interviewbeitrag).
    In: Tirol TV vom 08.09.2014. (Weblink)



Publikationen 2013

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Bachmann, Verena A.; Riml, Anna; Huber, Roland G.; Baillie, George S.; Liedl, Klaus R.; Valovka, Taras; Stefan, Eduard (2013): Reciprocal regulation of PKA and Rac signaling.
    In: Proceedings of the National Academy of Sciences 110/21, S. 8531 - 8536. (DOI)

  • Bakonyi, Bettina; Furegati, Markus; Kramer, Christian; La Vecchia, Luigi; Ossola, Flavio (2013): Synthesis of All Four Stereoisomers of 3-(tert-Butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic Acid.
    In: JOURNAL OF ORGANIC CHEMISTRY 78/18, S. 9328 - 9399. (DOI)

  • Bereau, Tristan; Kramer, Christian; Meuwly, Markus (2013): Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations.
    In: Journal of Chemical Theory and Computation 9/12, S. 5450 - 5459. (DOI)

  • Bernard, Jürgen; Huber, Roland G.; Liedl, Klaus R.; Grothe, Hinrich; Loerting, Thomas (2013): Matrix Isolation Studies of Carbonic Acid - The Vapor Phase above the beta-Polymorph.
    In: Journal of the American Chemical Society 135/20, S. 7732 - 7737. (DOI)

  • Canaval, Lorenz R.; Sakwarathorn, Theerathad; Rode, Bernd M.; Messner, Christoph B.; Lutz, Oliver M. D.; Bonn, Günther K. (2013): Erbium(III) in Aqueous Solution: An Ab Initio Molecular Dynamics Study.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 117/48, S. 15151 - 15156. (DOI)

  • Canaval, Lorenz R.; Weiss, Alexander K. H.; Rode, Bernd M. (2013): Structure and Dynamics of the Th4+-ion in Aqueous Solution - an ab initio QMCF-MD Study.
    In: Computational and Theoretical Chemistry 1022, S. 94 - 102. (DOI)

  • Fuchs, Julian E.; von Grafenstein, Susanne; Huber, Roland G.; Kramer, Christian; Liedl, Klaus R. (2013): Substrate-Driven Mapping of the Degradome by Comparison of Sequence Logos.
    In: PLoS Computational Biology 9/11, S. e1003353. (DOI)

  • Fuchs, Julian E.; Von Grafenstein, Susanne; Huber, Roland G.; Margreiter, Michael A.; Spitzer, Gudrun M.; Wallnoefer, Hannes G.; Liedl, Klaus R. (2013): Cleavage Entropy as Quantitative Measure of Protease Specificity.
    In: PLoS Computational Biology 9/4, S. e1003007. (DOI)

  • HINTEREGGER, Ernst; BÖHLER, Gerhard; HOFER, Thomas S.; HUPPERTZ, Hubert (2013): High-pressure Syntheses and Characterization of the Rare Earth Borates RE5(BO3)2F9 (RE = Dy, Ho).
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 29 - 38. (DOI)

  • HINTEREGGER, Ernst; HOFER, Thomas S.; HEYMANN, Gunter; PERFLER, Lukas; KRAUS, Florian; HUPPERTZ, Hubert (2013): High-Pressure Synthesis and Characterization of New Actinide Borates, AnB4O8 (An = Th, U).
    In: Chemistry - A European Journal 19, S. 15985 - 15992. (DOI)

  • HINTEREGGER, Ernst; KOCSIS, Krisztina; HOFER, Thomas S.; HEYMANN, Gunter; PERFLER, Lukas; HUPPERTZ, Hubert (2013): High-pressure Synthesis and Characterization of the Rare-earth Fluoride Borate LaB2O4F.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 68b, S. 951 - 959. (DOI) (Weblink)

  • Hitzenberger, Manuel; Hofer, Thomas S.; Weiss, Alexander K. H. (2013): Solvation properties and behaviour of lutetium (III) in aqueous solution—A quantum mechanical charge field (QMCF) study.
    In: The Journal of Chemical Physics 139, S. 114306. (DOI)

  • Hofer, Thomas S. (2013): On the basis set convergence of electron–electron entanglement measures: helium-like systems.
    In: Frontiers in Chemistry 1, Art. 24. (DOI)

  • Huber, Roland G.; Fuchs, Julian E.; von Grafenstein, Susanne; Laner, Monika; Wallnoefer, Hannes G.; Abdelkader, Nejma; Kroemer, Romano; Liedl, Klaus R. (2013): Entropy from State Probabilities: Hydration Entropy of Cations.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 117/21, S. 6466 - 6472. (DOI) (Weblink)

  • Kalliokoski, Tuomo; Kramer, Christian; Vulpetti, Anna (2013): Quality Issues with Public Domain Chemogenomics Data.
    In: Molecular Informatics 32/11-12, S. 898 - 905. (DOI)

  • Kofler, Philipp A.; Pircher, Haymo; von Grafenstein, Susanne; Diener, Thomas; Höll, Monika; Liedl, Klaus R.; Siems, Karster; Jansen-Dürr, Pidder (2013): Characterisation of Nox4 Inhibitors from Edible Plants.
    In: Planta Medica 79, S. 244 - 252. (DOI) (Weblink)

  • Kramer, Christian; Bereau, Tristan; Spinn, Alexander; Gedeck, Peter; Liedl, Klaus R.; Meuwly, Markus (2013): Deriving Static Atomic Multipoles from the Electrostatic Potential.
    In: Journal of Chemical Information and Modeling 53/12, S. 3410 - 3417. (DOI)

  • Li, Feng; Fitz, Daniel; Rode, Bernd M. (2013): Isoleucine as a possible bridge between exogenous delivery and terrestrial enhancement of homochirality.
    In: Amino Acids 44/2, S. 725 - 732. (DOI) (Weblink)

  • Lutz, Oliver M. D.; Messner, Christoph B.; Hofer, Thomas S.; Glätzle, Matthias; Huck, Christian W.; Bonn, Günther K.; Rode, Bernd M. (2013): Combined Ab Initio Computational and Infrared Spectroscopic Study of the cis- and trans-Bis(glycinato)copper(II) Complexes in Aqueous Environment.
    In: Journal of Physical Chemistry Letters 4/9, S. 1502 - 1506. (DOI)

  • Messner, Christoph B.; Mirza, Munazza R.; Rainer, Matthias; Lutz, Oliver M. D.; Güzel, Yüksel; Hofer, Thomas S.; Huck, Christian W.; Rode, Bernd M.; Bonn, Günther K. (2013): Selective enrichment of phosphopeptides by a metal–organic framework.
    In: Analytical Methods 5/9, S. 2379 - 2383. (DOI)

  • Mirza, Munazza R.; Rainer, Matthias; Messner, Christoph B.; Güzel, Yuksel; Schemeth, Dieter; Stasyk, Taras; Choudhary, Muhammad I.; Huber, Lukas A.; Rode, Bernd M.; Bonn, Guenther K. (2013): A new type of metal chelate affinity chromatography using trivalent lanthanide ions for phosphopeptide enrichment.
    In: The Analyst 138/10, S. 2995 - 3004. (DOI)

  • Moin, S. Tarique; Hofer, Thomas S.; Weiss, Alexander K. H.; Rode, Bernd M. (2013): Dynamics of ligand exchange mechanism at Cu(II) in water: An ab initio quantum mechanical charge field molecular dynamics study with extended quantum mechanical region.
    In: The Journal of Chemical Physics 139/1, S. 014503. (DOI)

  • Navakoski de Oliveira, Kely; Andermark, Vincent; von Grafenstein, Susanne; Onambele, Liliane A.; Dahl, Gregor; Rubbiani, Riccardo; Wolber, Gerhard; Gabbiani, Chiara; Messori, Luigi; Prokop, Aram; Ott, Ingo (2013): Butyltin(IV) Benzoates: Inhibition of Thioredoxin Reductase, Tumor Cell Growth Inhibition, and Interactions with Proteins.
    In: ChemMedChem 8/2, S. 256 - 264. (DOI) (Weblink)

  • Rehman, Sadia; Ikram, Muhammad; Khan, Ajmal; Min, Soyoung; Azad, Effat; Hofer, Thomas S.; Mok, Ken H.; Baker, Robert J.; Blake, Alexander J.; Ur Rehman, Saeed (2013): New dicoumarol sodium compound: crystal structure, theoretical study and tumoricidal activity against osteoblast cancer cells.
    In: Chemistry Central Journal 7, No. 110. (DOI)

  • Ronau, Judith A.; Paul, Lake N.; Fuchs, Julian E.; Corn, Isaac R.; Wagner, Kyle T.; Liedl, Klaus R.; Abu-Omar, Mahdi M.; Das, Chittaranjan (2013): An additional substrate binding site in a bacterial phenylalanine hydroxylase.
    In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 42/9, S. 691 - 708. (DOI) (Weblink)

  • Tirler, Andreas O.; Weiss, Alexander K.H; Hofer, Thomas S. (2013): A Comparative Quantum Mechanical Charge Field Study of Uranyl Mono- and Dicarbonate Species in Aqueous Solution.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 117/50, S. 16174 - 16187. (DOI)

  • Watschinger, Katrin; Fuchs, Julian E.; Yarov-Yarovoy, Vladimir; Keller, Markus A.; Golderer, Georg; Hermetter, Albin; Werner-Felmayer, Gabriele; Hulo, Nicolas; Werner, Ernst R. (2013): First insights into structure-function relationships of alkylglycerol monooxygenase.
    In: Pteridines 24/1, S. 99 - 103. (DOI) (Weblink)

  • Weiss, Alexander K. H.; Hofer, Thomas S. (2013): Exploiting the Capabilities of Quantum Chemical Simulations to Characterise the Hydration of Molecular Compounds.
    In: Rsc Advances 3/6, S. 1606 - 1635. (DOI) (Weblink)

  • Weiss, Alexander K. H.; Hofer, Thomas S. (2013): Urea in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics.
    In: Molecular BioSystems 9/7, S. 1864 - 1876. (DOI) (Weblink)

  • Wunderlich, C.; Huber, R.; Spitzer, R.; Liedl, K.; Kloiber, K.; Kreutz, C. (2013): A Novel Paramagnetic Relaxation Enhancement Tag for Nucleic Acids: A Tool to Study Structure and Dynamics of RNA.
    In: ACS Chemical Biology 8/12, S. 2697 - 2706. (DOI)

Zeitschriftenbeitrag (anderer)
  • Hofer, Thomas S. (2013): From Macromolecules to Electrons - Grand Challenges in Theoretical and Computational Chemistry.
    In: Frontiers in Chemistry 1, Art. 6. (DOI)

Zeitschriftenbeitrag (Meeting-Abstract)
  • GRIENKE, U.; RICHTER, M.; BRAUN, H.; KIRCHMAIR, J.; VON GRAFENSTEIN, S.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): New insights into anti-influenza activity of licorce constituents.
    In: Planta Medica 79/13, S. 1174. (DOI)

  • MAIR, C.E.; GRIENKE, U.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): Bioprospecting diverse plant species for antiviral agents against upper respiratory tract infections.
    In: Planta Medica 79/13, S. 1261 - 1262. (DOI)

Zeitschriftenbeitrag (Editorial)
  • Fuchs, Julian E.; Liedl, Klaus R. (2013): Substrate Sequences Tell Similar Stories as Binding Cavities: Commentary.
    In: Journal of Chemical Information and Modeling 53/12, S. 3115 - 3116. (DOI)

Sammelbandbeitrag (Nachdruck)
  • Rode, Bernd M.; Plankensteiner, Kristof (2013): Prebiotic Peptides.
    In: Kastin, Abba J.: Handbook of Biologically Active Peptides. Amsterdam [u.a.]: Elsevier, ISBN 978-0-12-385095, Second Edition, S. 1899 - 1903.

Beitrag in Proceedingsband (Abstract)
  • GRIENKE, U.; RICHTER, M.; BRAUN, H.; KIRCHMAIR, J.; VON GRAFENSTEIN, S.; LIEDL, K. R.; SCHMIDTKE, M.; ROLLINGER, J. M. (2013): New insights into the anti-influenza activity of licorice constituents.
    In: Trends in natural products research: a young scientists meeting of PSE and ÖPhG. Book of Abstracts. Leicester: Phytochemical Society of Europe, ISBN 978-0-9565472-3-1, S. 38.

  • GRIENKE, U.; RICHTER, M.; BRAUN, H.; KIRCHMAIR, J.; VON GRAFENSTEIN, S.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): New insights into anti-influenza activity of licorce constituents.
    In: 5. ÖGMBT Annual Meeting / 5th Life Science Meeting of the Innsbruck Universities & Biophysics Austria. Book of abstracts. Österreichische Gesellschaft für Molekulare Biowissenschaften und Biotechnologie (ÖGMBT), S. 107.

  • MAIR, C. E.; GRIENKE, U.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K. R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): Bioprospecting diverse plant species for antiviral agents against upper respiratory tract infections.
    In: Trends in natural products research: a young scientists meeting of PSE and ÖPhG. Book of Abstracts. Leicester: Phytochemical Society of Europe, ISBN 978-0-9565472-3-1, S. 37.

  • MAIR, C.E.; GRIENKE, U.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; SCHMIDTKE, M.; ROLLINGER, J.M. (2013): Bioprospecting diverse plant species for antiviral agents against upper respiratory tract infections.
    In: 5. ÖGMBT Annual Meeting / 5th Life Science Meeting of the Innsbruck Universities & Biophysics Austria. Book of abstracts. Österreichische Gesellschaft für Molekulare Biowissenschaften und Biotechnologie (ÖGMBT), S. 107.

  • VON GRAFENSTEIN, S.; FUCHS, J.E.; HUBER, R.G.; MARGREITER, M.A.; MAIR, C.E.; GRIENKE, U.; ROLLINGER, J.M.; KIRCHMAIR, J.; SCHMIDTKE, M.; LIEDL, K.R. (2013): Similarity in shape and electrostatics guide virtual screening for novel influenza nucleoprotein ligands.
    In: 5. ÖGMBT Annual Meeting / 5th Life Science Meeting of the Innsbruck Universities & Biophysics Austria. Book of abstracts. Österreichische Gesellschaft für Molekulare Biowissenschaften und Biotechnologie (ÖGMBT), S. 186.

  • WALTHER, E.; XU, Z.; LEITZINGER, C.; ROLLINGER, J.M.; GRIENKE, U.; KIRCHMAIR, J.; LIEDL, K.R.; VON GRAFENSTEIN, S.; SAUERBREI, A.; PFISTER, W.; SCHMIDTKE, M. (2013): Characterisation of pneumococcal neuraminidase (NA) and the effect of neuraminidase inhibitors (NAIs) on NA activity, bacterial growth, and biofilm formation.
    In: 65th Annual Meeting of the German Society for Hygiene and Microbiology (DGHM) and the German Society for Infectious Diseases (DGI). Book of Abstracts. Deutsche Gesellschaft für Hygiene und Mikrobiologie, S. 94.

Patente

Patent
  • Kirchmair, Johannes; Schmidtke, Michaela; Liedl, Klaus; Rollinger, Judith M.: Compounds for the treatment of influenza. European Patent Office, EP 2 599 480 A1 (2013).

  • Stefan, Eduard; Bachmann, Verena; Huber, Roland: Peptidic Inhibitor of Signal Transmission from G-alpha-s to G-alpha-i-coupled Receptor Cascades. European Patent Office, PCT/EP2012/074489 (2013). (Weblink)

Medienbeiträge

Beitrag in Zeitung
  • Liedl, K; von Grafenstein, S: Wie man Influenzaviren austricksen will (Interview).
    In: Die Presse vom 13.01.2013.

  • Liedl, Klaus: Auf der Suche nach dem passenden Wirkstoff.
    In: wissenswert - Magazin der Leopold-Franzens-Universität Innsbruck vom 10.12.2013. (Weblink)



Publikationen 2012

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Banala, Srinivas; Huber, Roland G.; Müller, Thomas; Fechtel, Martin; Liedl, Klaus R.; Kräutler, Bernhard (2012): Porphyrin-LEGO®: synthesis of a hexafullereno-diporphyrin using porphyrins programmed for [4+2]-cycloaddition.
    In: Chemical Communications 48/36, S. 4359 - 4361. (DOI)

  • Bene, Gabriel E.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Simulation of Electronic Excitation in the Liquid State by Quantum Mechanical Charge Field Molecular Dynamics.
    In: Chemical Physics Letters 521, S. 74 - 77. (DOI)

  • Bhattacharjee, Anirban; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S. (2012): Hydration of Mg2+ and Its Influence on the Water Hydrogen Bonding Network via ab initio QMCF MD.
    In: Chemical Physics Letters 536, S. 39 - 44. (DOI) (Weblink)

  • Eklund, Lars; Hofer, Thomas S.; Pribil, Andreas B.; Rode, Bernd M.; Persson, Ingmar (2012): On the structure and dynamics of the hydrated sulfite ion in aqueous solution – an ab initio QMCF MD simulation and large angle X-ray scattering study.
    In: Dalton Transactions 41/17, S. 5209 - 5216. (DOI) (Weblink)

  • Fuchs, Julian E.; Huber, Roland G.; Von Grafenstein, Susanne; Wallnoefer, Hannes G.; Spitzer, Gudrun M.; Fuchs, Dietmar; Liedl, Klaus R. (2012): Dynamic Regulation of Phenylalanine Hydroxylase by Simulated Redox Manipulation.
    In: PLoS One 7/12, S. e53005. (DOI) (Weblink)

  • Green, Jason R.; Hofer, Thomas S.; Wales, David J.; Berry, R. Stephen (2012): Chaotic dynamics near steep transition states.
    In: MOLECULAR PHYSICS 110/15-16, S. 1839 - 1848. (DOI) (Weblink)

  • Guasch, Laura; Sala, Esther; Castell-Auvi, Anna; Cedo, Lidia; Liedl, Klaus R.; Wolber, Gerhard; Muehlacher, M.; Mulero, Miquel; Pinent, Montserrat; Ardevol, Anna; Valls, Christina; Pujades, Gerhard; Garcia-Vallve, Santiago (2012): Identification of PPARgamma Partial Agonists of Natural Origin (I): Development of a Virtual Screening Procedure and In Vitro Validation.
    In: PLoS One 7/11, S. e50816. (DOI) (Weblink)

  • HINTEREGGER, Ernst; HEYMANN, Gunter; HOFER, Thomas S.; HUPPERTZ, Hubert (2012): High-pressure Synthesis and Characterization of the Rare-earth Borate La4B10O21.
    In: Zeitschrift für Naturforschung. Section B: A Journal of Chemical Sciences 67b, S. 605 - 613. (DOI) (Weblink)

  • Hofer, Thomas S.; Hitzenberger, Manuel; Randolf, Bernhard R. (2012): Combining a Dissociative Water Model with a Hybrid QM/MM Approach - A Simulation Strategy for the Study of Proton Transfer Reactions in Solution.
    In: Journal of Chemical Theory and Computation 8/10, S. 3586 - 3595. (DOI)

  • Hofer, Thomas S.; van Gunsteren, Wilfred F. (2012): Exploring the properties of small molecule protein binding via molecular simulations: the TRSH-p53 core domain complex.
    In: Molecular BioSystems 8/11, S. 2891 - 2900. (DOI) (Weblink)

  • Khan, Ajmal; Weiss, Alexander K. H.; Uddin, Reaz; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S. (2012): Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation (QMCF-MD) of Bi3+ in Water.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 116/30, S. 8008 - 8014. (DOI) (Weblink)

  • Kusonmano, Kanthida; Netzer, Michael; Baumgartner, Christian; Dehmer, Matthias; Liedl, Klaus R.; Graber, Armin (2012): Effects of Pooling Samples on the Performance of Classification Algorithms: A Comparative Study.
    In: The Scientific World Journal, Article ID 278352. (DOI)

  • Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Computational study of the cerium(III) ion in aqueous environment.
    In: Chemical Physics Letters 539-540, S. 50 - 53. (DOI) (Weblink)

  • Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Hydration of trivalent lanthanum revisited – An ab initio QMCF-MD approach.
    In: Chemical Physics Letters 536, S. 50 - 54. (DOI)

  • Lutz, Oliver M. D.; Hofer, Thomas S.; Randolf, Bernhard R.; Weiss, Alexander K. H; Rode, Bernd M. (2012): A QMCF-MD Investigation of the Structure and Dynamics of Ce4+ In Aqueous Solution.
    In: INORGANIC CHEMISTRY 51/12, S. 6746 - 6752. (DOI) (Weblink)

  • Mitterdorfer, Christian; Bernard, Jürgen; Klauser, Frederik; Winkel, Katrin; Kohl, Ingrid; Liedl, Klaus R.; Grothe, Hinrich; Mayer, Erwin; Loerting, Thomas (2012): Local structural order in carbonic acid polymorphs: Raman and FT-IR spectroscopy.
    In: Journal Of Raman Spectroscopy 43/1, S. 108 - 115. (DOI) (Weblink)

  • Moin, Tarique; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation of Hydrogen Peroxide in Water.
    In: Computational and Theoretical Chemistry 980/15, S. 15 - 22. (DOI) (Weblink)

  • Pedevilla, Philipp A.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Simulation of Ir(III) in Aqueous Solution: The Most Inert Ion Hydrate.
    In: Australian Journal of Chemistry 65/12, S. 1582 - 1586. (DOI) (Weblink)

  • Vchirawongkwin, V.; Kritayakornupong, C.; Tongraar, A.; Rode, B. M. (2012): Characterization of structure and dynamics of an aqueous scandium(III) ion by an extended ab initio QM/MM molecular dynamics simulation.
    In: Dalton Transactions 41/38, S. 11889 - 11897. (DOI)

  • Vchirawongkwin, V.; Pornpiganon, C.; Kritayakornupong., C.; Tongraar, A.; Rode, B. M. (2012): The Stability of Bisulfite and Sulfonate Ions in Aqueous Solution Characterized by Hydration Structure and Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 116/37, S. 11498 - 11507. (DOI) (Weblink)

  • von Grafenstein, Susanne; Mihaly-Bison, Judit; Wolber, Gerhard; Bochkov, Valery N.; Liedl, Klaus R.; Schuster, Daniela (2012): Identification of Novel Liver X Receptor Activators by Structure-Based Modeling.
    In: Journal of Chemical Information and Modeling 52/5, S. 1391 - 1400. (DOI)

  • Watschinger, Katrin; Fuchs, Julian E.; Yarov-Yarovoy, Vladimir; Keller, Markus A.; Golderer, Georg; Hermetter, Albin; Werner-Felmayer, Gabriele; Hulo, Nicolas; Werner, Ernst (2012): Catalytic residues and a predicted structure of tetrahydrobiopterin-dependent alkylglycerol monooxygenase.
    In: Biochemical Journal 443/1, S. 279 - 286. (DOI) (Weblink)

  • Weiss, Alexander K. H.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2012): Guanidinium in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD).
    In: Physical Chemistry Chemical Physics 14/19, S. 7012 - 7027. (DOI)

Zeitschriftenaufsatz (Review)
  • GRIENKE, U.; SCHMIDTKE, M.; VON GRAFENSTEIN, S.; KIRCHMAIR, J.; LIEDL, K.R.; ROLLINGER, J.M. (2012): Influenza neuraminidase: A druggable target for natural products.
    In: Natural Product Reports 29/1, S. 11 - 36. (DOI) (Weblink)

  • Jakschitz, Thomas A.; Rode, Bernd M. (2012): Chemical Evolution from simple inorganic compounds to chiral peptides.
    In: Chemical Society Reviews 41/16, S. 5484 - 5489. (DOI) (Weblink)

Zeitschriftenbeitrag (Meeting-Abstract)
  • Fuchs, Julian E.; Huber, Roland G.; Wallnoefer, Hannes G.; Von Grafenstein, Susanne; Spitzer, Gudrun M.; Fuchs, Dietmar; Liedl, Klaus R. (2012): Conformational Changes of Phenylalanine Hydroxylase Upon Simulated Oxidative Stress.
    In: Pteridines 23/2, S. 57 - 58.

  • Keller, Markus A.; Ungerhaug, Jarl; Fuchs, Julian E.; Watschinger, Katrin; Golderer, Georg; Wanders, Roland J. A.; Werner-Felmayer, Gabriele; Werner, Ernst R.; Martinez, Aurora (2012): Identification of Pharmacological Chaperones for Fatty Aldehyde Dehydrogenase.
    In: Pteridines 23/Special Isssue, S. 39 - 40.

  • Watschinger, Katrin; Fuchs, Julian E.; Yarov-Yarovoy, Vladimir; Keller, Markus A.; Golderer, Georg; Hermetter, Albin; Werner-Felmayer, Gabriele; Werner, Ernst R. (2012): First Insights into Structure-Function Relationships of Alkylglycerol Monooxygenase.
    In: Pteridines 23/Special Issue, S. 38 - 39.

  • Werner, E.R.; Watschinger, K.; Fuchs, Julian E.; Yarov-Yarovoy, V; Hermetter, A.; Golderer, G.; Keller, M. A.; Hulo, N.; Werner-Felmayer, G. (2012): The Active site of Alkylglycerol Monooxygenase.
    In: Pteridines 23/Special Issue, S. 78 - 79.

Sammelbandaufsatz (Originalarbeit)
  • Jakschitz, Thomas; Fitz, Daniel; Rode, Bernd Michael (2012): The Origin of First Peptides on Earth: From Amino Acids to Homochiral Biomolecules.
    In: Seckbach, Joseph: Genesis - In The Beginning. Precursors of Life, Chemical Models and Early Biological Evolution. Dordrecht - Heidelberg - London - New York - Berlin: Springer (= Cellular Origin, Life in Extreme Habitats and Astrobiology, 22), ISBN 978-94-007-2940-7, Bd. 3, S. 469 - 489. (DOI)



Publikationen 2011

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Bernard, Jürgen; Seidl, Markus; Kohl, Ingrid; Liedl, Klaus R.; Mayer, Erwin; Gálvez, Óscar; Grothe, Hinrich; Loerting, Thomas (2011): Spectroscopic Observation of Matrix-Isolated Carbonic Acid Trapped from the Gas Phase.
    In: Angewandte Chemie International Edition 50/8, S. 1939 - 1943. (DOI)

  • Fox, Stephen; Wallnoefer, Hannes G.; Fox, Thomas; Tautermann, Christofer S.; Skylari, Chris-Kriton (2011): First Principles-Based Calculations of Free Energy of Binding: Application to Ligand Binding in a Self-Assembling Superstructure.
    In: Journal of Chemical Theory and Computation 7/4, S. 1102 - 1108. (DOI)

  • Fraser, Donald G.; Fitz, Daniel; Jakschitz, Thomas; Rode, Bernd M. (2011): Selective Adsorption and Chiral Amplification of Amino Acids in Vermiculite Clay-Implications for the origin of biochirality.
    In: Physical Chemistry Chemical Physics 13/3, S. 831 - 838. (DOI)

  • Fuchs, Julian E.; Spitzer, Gudrun M.; Javed, Ameera; Biela, Adam; Kreutz, Christoph; Wellenzohn, Bernd; Liedl, Klaus R. (2011): Minor Groove Binders and Drugs Targeting Proteins Cover Complementary Regions in Chemical Shape Space.
    In: Journal of Chemical Information and Modeling 51/9, S. 2223 - 2232. (DOI)

  • Green, Jason R.; Hofer, Thomas S.; Berry, R. Stephen; Wales, David J. (2011): Characterizing Molecular Motion in H2O and H3O+ With Dynamical Instability Statistics.
    In: The Journal of Chemical Physics 135/18, S. 184307. (DOI)

  • Kirchmair, Johannes; Rollinger, Judith M.; Liedl, Klaus R.; Seidel, Nora; Krumbholz, Andi; Schmidtke, Michaela (2011): Novel neuraminidase inhibitors: identification, biological evaluation and investigations of the binding mode.
    In: Future Medicinal Chemistry 3/4, S. 437 - 450. (DOI)

  • Kornhuber, Johannes; Muehlbacher, Markus; Trapp, Stefan; Pechmann, Stefanie; Friedl, Astrid; Reichel, Martin; Mühle, Christiane; Terfloth, Lothar; Groemer, Teja W.; Spitzer, Gudrun M.; Liedl, Klaus R.; Gulbins, Erich; Tripal, Philipp (2011): Identification of Novel Functional Inhibitors of Acid Sphingomyelinase.
    In: PLoS One 6/8, S. e23852. (DOI)

  • Kuhn, Bernd; Fuchs, Julian E.; Reutlinger, Michael; Stahl, Martin; Taylor, Neil R. (2011): Rationalizing Tight Ligand Binding through Cooperative Interaction Networks.
    In: Journal of Chemical Information and Modeling 51/12, S. 3180 - 3198. (DOI) (Weblink)

  • Lichtenberger, Philipp M.; Ellmerer, Andreas E.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Gold(I) and Mercury(II) - Isoelectronic Ions with Strongly Different Chemistry: Ab Initio QMCF Molecular Dynamics Simulations of Their Hydration Structure.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 115/19, S. 5993 - 5998. (DOI)

  • Messner, Christoph B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Computational Study of the Hafnium (IV) Ion in Aqueous Solution.
    In: Chemical Physics Letters 501/4-6, S. 292 - 295. (DOI)

  • Messner, Christoph B.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Structure and dynamics of the Zr4+ ion in water.
    In: Physical Chemistry Chemical Physics 13/1, S. 224 - 229. (DOI)

  • Moin, Tarique; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 32/5, S. 886 - 892. (DOI)

  • Moin, Tarique; Hofer, Thomas S.; Sattar, Rabia; Ul-Haq, Zaheer (2011): Molecular dynamics simulation of mammalian 15S-lipoxygenase with AMBER force field.
    In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS 40/6, S. 715 - 726. (DOI)

  • Moin, Tarique; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation.
    In: INORGANIC CHEMISTRY 50/8, S. 3379 - 3386. (DOI)

  • Moin, Tarique; Pribil, Andreas B.; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Carbon dioxide in aqueous environment - A quantum mechanical charge field molecular dynamics study.
    In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 111/7-8, S. 1370 - 1378. (DOI)

  • Muehlbacher, M; Spitzer, Gudrun M; Liedl, Klaus R; Kornhuber, Johannes (2011): Qualitative prediction of blood–brain barrier permeability on a large and refined dataset.
    In: Journal of Computer-Aided Molecular Design 25/12, S. 1095 - 1106. (DOI) (Weblink)

  • Remko, Milan; Fitz, Daniel; Broer, Ria; Rode, Bernd M. (2011): Effect of metal Ions (Ni2+, Cu2+ and Zn2+) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms.
    In: JOURNAL OF MOLECULAR MODELING 17/12, S. 3117 - 3128. (DOI)

  • Vchirawongkwin, Viwat; Kritayakornupong, Chinapong; Tongraar, Anan; Rode, Bernd M. (2011): Symmetry Breaking and Hydration Structure of Carbonate and Nitrate in Aqueous Solutions: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 115/43, S. 12527 - 12536. (DOI)

  • Von Grafenstein, Susanne; Liedl, Klaus R. (2011): Proteinflexibilität der Neuraminidase öffnet neue Möglichkeiten für die Wirkstoffentwicklung.
    In: Pharmazie in unserer Zeit 40/2, S. 99 - 100. (DOI)

  • Wallnoefer, Hannes G.; Liedl, Klaus R.; Fox, Thomas (2011): A Challenging System: Free Energy Prediction for Factor Xa.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 32/8, S. 1743 - 1752. (DOI)

  • Wallnoefer, Hannes G.; Liedl, Klaus R.; Fox, Thomas (2011): A GRID-Derived Water Network Stabilizes Molecular Dynamics Computer Simulations of a Protease.
    In: Journal of Chemical Information and Modeling 51/11, S. 2860 - 2867. (DOI)

  • Weiss, Alexander K. H.; Hofer, Thomas S.; Randolf, Bernhard R.; Bhattacharjee, Anirban; Rode, Bernd M. (2011): Hydrogen Bond Formation of Formamide and N-Methylformamide in Aqueous Solution studied by Quantum Mechanical Charge Field - Molecular Dynamics (QMCF-MD).
    In: Physical Chemistry Chemical Physics 13, S. 12173 - 12185. (DOI)

Zeitschriftenaufsatz (Review)
  • Hofer, Thomas S.; Weiss, Alexander K. H.; Randolf, Bernhard R.; Rode, Bernd M. (2011): Hydration of highly charged ions.
    In: Chemical Physics Letters 512/4-6, S. 139 - 145. (DOI)

  • Kirchmair, Johannes; Distinto, Simona; Liedl, Klaus R.; Markt, Patrick; Rollinger, Judith M.; Schuster, Daniela; Spitzer, Gudrun M.; Wolber, Gerhard (2011): Development of Anti-Viral Agents Using Molecular Modeling and Virtual Screening Techniques.
    In: Infectious Disorders - Drug Targets 11/1, S. 64 - 93. (DOI)

Zeitschriftenbeitrag (Meeting-Abstract)
  • Fuchs, Julian E.; Huber, Roland G.; Wallnoefer, Hannes G.; Von Grafenstein, Susanne; Spitzer, Gudrun M.; Fuchs, Dietmar; Liedl, Klaus R. (2011): Side Chain Oxidation Modulates Local Dynamics of Phenylalanine Hydroxylase.
    In: Pteridines 22/2, S. 31 - 32. (Weblink)

  • SCHMIDTKE, M.; ROLLINGER, J.M.; GRIENKE, U.; SEIDEL, N.; KRUMBHOLZ, A.; WUTZLER, P.; LIEDL, K.R.; KIRCHMAIR, J. (2011): Discovery of Novel Natural Neuraminidase Inhibitors (NAI) based on In Silico Screening and Antiviral Investigations.
    In: ANTIVIRAL RESEARCH 90/2, S. A42. (DOI)

  • Wallnoefer, Hannes G.; Lingott, Torsten; Gutiérrez, José María; Merfort, Irmgard; Liedl, Klaus R. (2011): Backbone flexibility controls the activity and specificity of a protein-protein interface – specificity in snake venom metalloproteases (SVMPs).
    In: Journal of Cheminformatics 3/Suppl 1, S. O22. (DOI)

Sammelbandaufsatz (Originalarbeit)
  • Kirchmair, Johannes; Spitzer, Gudrun M.; Liedl, Klaus R. (2011): Consideration of Water and Solvation Effects in Virtual Screening.
    In: SOTRIFFER, C.: Virtual Screening. Principles, Challenges, and Practical Guidelines. Weinheim: Wiley-VCH (= Methods and Principles in Medicinal Chemistry, 48), ISBN 978-3-527-32636-5, S. 263 - 289. (Weblink)

Sammelbandbeitrag (Bibliographie)
  • Fitz, Daniel; Jakschitz, Thomas; Rode, Bernd M. (2011): Salt-Induced Peptide Formation in Chemical Evolution: Building Blocks Before RNA – Potential of Peptide Splicing Reactions.
    In: Egel, Richard; Lankenau, Dirk-Henner; Mulkidjanian, Armen Y.: Origins of Life: The Primal Self-Organization. Dordrecht - Heidelberg - London - New York - Berlin: Springer, ISBN 978-3-642-21624-4, Bd. Part 3, S. 109 - 127. (DOI)



Publikationen 2010

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Azam, Sikander S.; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 31/2, S. 278 - 285. (DOI)

  • Bhattacharjee, Anirban; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Hydrolytic Conversion of AsO4-3 to HAsO4-2: a QMCF MD Study.
    In: Physical Chemistry Chemical Physics 12/23, S. 6244 - 6246. (DOI)

  • Bhattacharjee, Anirban; Pribil, Andreas B.; Lim, Len Herald V.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Structural and Dynamic Aspects of Hydration of HAsO4-2: An ab initio QMCF MD Simulation.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 114/11, S. 3921 - 3926. (DOI)

  • Blauth, Markus C.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M.; Hofer, Thomas S. (2010): Structure and Dynamics of Hydrated Ag+: An ab initio Quantum Mechanical/Charge Field Simulation.
    In: Chemical Physics Letters 500/4-6, S. 251 - 255. (DOI)

  • Fatmi, Qaiser M.; Hofer, Thomas S.; Rode, Bernd M. (2010): The Stability of [Zn(NH3)4]2+ in Water: A Quantum Mechanical/Molecular Mechanical Molecular Dynamics Study.
    In: Physical Chemistry Chemical Physics 12, S. 9713 - 9718. (DOI)

  • Frick, Robert J.; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Structure and dynamics of the UO2+ ion in aqueous solution: an ab initio QMCF-MD study.
    In: Physical Chemistry Chemical Physics 12, S. 11736 - 11743. (DOI)

  • GRIENKE, U.; SCHMIDTKE, M.; KIRCHMAIR, J.; PFARR, K.; WUTZLER, P.; DÜRRWALD, R.; WOLBER, G.; LIEDL, K.R.; STUPPNER, H.; ROLLINGER, J.M. (2010): Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia katsumadai.
    In: JOURNAL OF MEDICINAL CHEMISTRY 53/2, S. 778 - 786. (DOI)

  • Hinteregger, Ernst; Pribil, Andreas B.; Hofer, Thomas S.; Randolf, Bernhard R.; Weiss, K. H. Alexander; Rode, Bernd M. (2010): Structure and Dynamics of the Chromate Ion in Aqueous Solution. An ab Initio QMCF-MD Simulation.
    In: INORGANIC CHEMISTRY 49/17, S. 7964 - 7968. (DOI)

  • Kritayakornupong, Chinapong; Vchirawongkwin, Viwat; Rode, Bernd M. (2010): An Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation of a Dilute Aqueous HCl Solution.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 31/8, S. 1785 - 1792. (DOI)

  • Kritayakornupong, Chinapong; Vchirawongkwin, Viwat; Rode, Bernd M. (2010): Determination of Structure and Dynamics of the Solvated Bisulfide (HS−) Ion by ab Initio QMCF Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 114/40, S. 12883 - 12887. (DOI)

  • Li, Feng; Fitz, Daniel; Fraser, Donald G.; Rode, Bernd M. (2010): Arginine in the salt-induced peptide formation reaction: Enantioselectivity facilitated by glycine, l- and d-histidine.
    In: Amino Acids 39/2, S. 579 - 585. (DOI)

  • Li, Feng; Fitz, Daniel; Fraser, Donald G.; Rode, Bernd M. (2010): Catalytic effects of histidine enantiomers and glycine on the formation of dileucine and dimethionine in the salt-induced peptide formation reaction.
    In: Amino Acids 38/1, S. 287 - 294. (DOI)

  • Lim, Len Herald V.; Bhattacharjee, Anirban; Azam, Sikander S.; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Structural and Dynamical Aspects of the Unsymmetric Hydration of Sb(III): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Simulation.
    In: INORGANIC CHEMISTRY 49/5, S. 2132 - 2140. (DOI)

  • Lim, Len Herald V.; Bhattacharjee, Anirban; Hofer, Thomas S.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Hydrolysis of tetravalent group IV metal ions: an ab initio simulation study.
    In: Physical Chemistry Chemical Physics 12/39, S. 12423 - 12426. (DOI)

  • Lim, Len Herald V.; Pribil, Andreas B.; Ellmerer, Andreas E.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Temperature dependence of structure and dynamics of the hydrated Ca2+ ion according to ab initio quantum mechanical charge field and classical molecular dynamics.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 31/6, S. 1195 - 1200. (DOI)

  • Moin, Tarique; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): A Quantum Mechanical Charge Field Molecular Dynamics Study of Fe2+ and Fe3+ Ions in Aqueous Solutions.
    In: INORGANIC CHEMISTRY 49/11, S. 5101 - 5106. (DOI)

  • Payaka, Apirak; Tongraar, Anan; Rode, Bernd M. (2010): QM/MM Dynamics of CH3COO−-Water Hydrogen Bonds in Aqueous Solution.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 114/38, S. 10443 - 10453. (DOI)

  • Remko, Milan; Fitz, Daniel; Rode, Bernd M. (2010): Effect of metal ions (Li+, Na+, K+, Mg2+, Ca2+, Ni2+, Cu2+ and Zn2+) and water coordination on the structure and properties of l-histidine and zwitterionic l-histidine.
    In: Amino Acids 39/5, S. 1309 - 1319. (DOI)

  • Rode, Bernd M.; Lim, Len Herald V. (2010): The influence of the lone electron pair on structure and dynamics of divalent group IV metal ion hydrates.
    In: Journal of Molecular Liquids 157/1, S. 79 - 82. (DOI)

  • Spitzer, Gudrun M.; Heiss, Mathias; Mangold, Martina; Markt, Patrick; Kirchmair, Johannes; Wolber, Gerhard; Liedl, Klaus R. (2010): One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space.
    In: Journal of Chemical Information and Modeling 50/7, S. 1241 - 1247. (DOI)

  • Tongraar, Anan; Hannongbua, Supot; Rode, Bernd M. (2010): QM/MM MD Simulations of Iodide ion (I-) in Aqueous Solution: A Delicate Balance Between ion-Water and Water-Water H-Bond Interactions.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 114/12, S. 4334 - 4339. (DOI)

  • Vchirawongkwin, Viwat; Kritayakornupong, Chinapong; Rode, Bernd M. (2010): Structural and Dynamical Properties and Vibrational Spectra of Bisulfate Ion in Water: A Study by Ab Initio Quantum Mechanical Charge Field Molecular Dynamics.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 114/35, S. 11561 - 11569. (DOI)

  • Vchirawongkwin, Viwat; Pribil, Andreas B.; Rode, Bernd M. (2010): Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 31/2, S. 249 - 257. (DOI)

  • Wallnoefer, Hannes G.; Fox, Thomas; Liedl, Klaus R.; Tautermann, Christofer S. (2010): Dispersion dominated halogen–pi interactions: energies and locations of minima.
    In: Physical Chemistry Chemical Physics 12/45, S. 14941 - 14949. (DOI)

  • Wallnoefer, Hannes G.; Handschuh, Sandra; Liedl, Klaus R.; Fox, Thomas (2010): Stabilizing of a Globular Protein by a Highly Complex Water Network: A Molecular Dynamics Simulation Study on Factor Xa.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 114/21, S. 7405 - 7412. (DOI)

  • Wallnoefer, Hannes G.; Lingott, Torsten; Gutirrez, Jos Mara; Liedl, Klaus R. (2010): Backbone Flexibility Controls the Activity and Specificity of a Protein−Protein Interface: Specificity in Snake Venom Metalloproteases.
    In: Journal of the American Chemical Society 132/30, S. 10330 - 10337. (DOI)

Zeitschriftenbeitrag (Meeting-Abstract)
  • GRIENKE, U.; SCHMIDTKE, M.; KIRCHMAIR, J.; STUPPNER, H.; LIEDL, K.; ROLLINGER, J.M. (2010): Discovery of novel neuraminidase inhibiting scaffolds from Alpinia katsumadai.
    In: Planta Medica 76/12, S. 1179.

Sammelbandaufsatz (Originalarbeit)
  • Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R.; Rode, Bernd M. (2010): Ab Initio Quantum Mechanical Charge Field Molecular Dynamics. A Nonparametrized First-Principle Approach to Liquids and Solutions.
    In: Sabin, John R.; Brändas, Erkki: Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods. Amsterdam [u.a.]: Elsevier (= Advances in Quantum Chemistry, 59), ISBN 978-0-12-380898-1, S. 213 - 246. (DOI)

  • Rode, Bernd M.; Hofer, Thomas S.; Pribil, Andreas B.; Randolf, Bernhard R. (2010): Simulations of Liquids and Solutions Based on Quantum Mechanical Forces.
    In: van Eldik, Rudi; Harvey, Jeremy: Theoretical and Computational Inorganic Chemistry. New York: Academic Press / Amsterdam [u.a.]: Elsevier (= Advances in Inorganic Chemistry, 62), ISBN 978-0-12-380874-5. (Weblink)

  • Wallnoefer, Hannes G.; Fox, Thomas; Liedl, Klaus R. (2010): Challenges for Computer Simulations in Drug Design.
    In: Paneth, Piotr; Dybala-Defratyka, Agnieszka: Kinetics and Dynamics. From Nano- to Bio-Scale. New York: Springer (= Challenges and Advances in Computational Chemistry and Physics, 12), ISBN 978-90-481-3033-7, S. 431 - 463. (DOI)

Beitrag in Proceedingsband (Full Paper)
  • Rode, Bernd M. (2010): Zufall oder Naturgesetze? Wie weit kann die Naturwissenschaft spezifische Eigenschaften der physikalischen und chemischen Evolution erklären?
    In: Thim-Mabrey, Christiane; Brack-Bernsen, Lis; Täuber, Daniela: Naturwissenschaftliche Aussagen und sozial verantwortbare Entscheidungen. Norderstedt: Books on Demand (BoD), ISBN 978-3-8423-4655-0, S. 113 - 129.

Beitrag in Proceedingsband (Abstract)
  • GRIENKE, U.; SCHMIDTKE, M.; KIRCHMAIR, J.; STUPPNER, H.; LIEDL, K.R.; ROLLINGER, J.M. (2010): Identification of novel antiinfluenza constituents from Alpinia katsumadai.
    In: Huber, L.; Striessnig, J.: 2nd LIFE SCIENCE Meeting, Innsbruck Universities, Igls, Tyrol. September 24 - 25, 2010. Innsbruck: Leopold-Franzens-Universität Innsbruck, S. 22. (Weblink)