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, 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)

  • 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)

  • 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)

  • 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)

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)

  • 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)

  • 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)

  • 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)

  • 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)

  • 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)

  • 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)
  • 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)

  • 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)

  • 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)

  • 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)

  • 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)

  • 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)

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)

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)

  • 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)

  • 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)

  • 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)

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.

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)

  • 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)

  • 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)

  • 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)

  • 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)

  • 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)

  • 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 (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)

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).

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)

  • 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)

  • 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)

  • 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)

  • 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)

  • 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)

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)

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.

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)

  • 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)

  • 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)

  • 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)

  • 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)

Zeitschriftenaufsatz (Review)
  • 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)

Publikationen 2010

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • 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)

  • 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)

  • 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)
  • 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 (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)

Publikationen 2009

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Kirchmair, Johannes; Distinto, Simona; Markt, Patrick; Schuster, Daniela; Spitzer, Gudrun M.; Liedl, Klaus R.; Wolber, Gerhard (2009): How to Optimize Shape-based Virtual Screening: Choosing the Right Query and Including Chemical Information.
    In: Journal of Chemical Information and Modeling 49/3, S. 678 - 692. (DOI)

  • Kohl, Ingrid; Winkel, Katrin; Bauer, Marion; Liedl, Klaus R.; Loerting, Thomas; Mayer, Erwin (2009): Raman spectroscopic study of the phase transition of amorphous to crystalline β-carbonic acid.
    In: Angewandte Chemie International Edition 48/15, S. 2690 - 2694. (Weblink)

  • Nocker, Monika; Handschuh, Sandra; Tautermann, Christofer; Liedl, Klaus R. (2009): Theoretical Prediction of Hydrogen Bond Strength for Use in Molecular Modeling.
    In: Journal of Chemical Information and Modeling 49/9, S. 2067 - 2076. (DOI)

  • Spitzer, Gudrun M.; Markt, Patrick; Kirchmair, Johannes; Wellenzohn, Bernd; Langer, Thierry; Liedl, Klaus R. (2009): Hydrogen Bonding Patterns of DNA Complexes Reveal Rescaffolding Potential of Minor Groove Binders.
    In: Journal of Chemical Information and Modeling 49/4, S. 1063 - 1069. (DOI)

Zeitschriftenbeitrag (Nachdruck)
  • Kohl, Ingrid; Winkel, Katrin; Bauer, Marion; Liedl, Klaus R.; Loerting, Thomas; Mayer, Erwin (2009): Raman-spektroskopische Studie der Phasenumwandlung von amorpher in kristalline β-Kohlensaeure.
    In: Angewandte Chemie 121, S. 2728 - 2732. (Weblink)

Publikationen 2008

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Kirchmair, Johannes; Markt, Patrick; Distinto, Simona; Schuster, Daniela.; Spitzer, Gudrun M.; Liedl, Klaus R.; Langer, Thierry; Wolber, Gerhard (2008): The Protein Data Bank (PDB), Its Related Services and Software Tools as Key Components for in Silico Drug Discovery.
    In: JOURNAL OF MEDICINAL CHEMISTRY 51/22, S. 7021 - 7040. (DOI)

  • Spitzer, Gudrun M.; Fuchs, Julian E.; Markt, Patrick; Kirchmair, Johannes; Wellenzohn, Bernd; Langer, Thierry; Liedl, Klaus R. (2008): Sequence Specific Positions of Water Molecules in the Interface.
    In: ChemPhysChem 9/18, S. 2766 - 2771. (DOI)

Publikationen 2007

Selbstständige Veröffentlichungen

Monographie, wissenschaftliche
  • Liedl, Klaus R. (2007): Vorschläge zum Gemeinschaftspatent und zur Streitregelung europäischer Patente. Hamburg: Kovač (= Studien zum Gewerblichen Rechtsschutz und zum Urheberrecht, Band 27). ISBN 978-3-8300-2915-1. (Weblink)

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Spitzer, Gudrun M.; Wellenzohn, Bernd; Laggner, Christian; Langer, Thierry.; Liedl Klaus R. (2007): DNA Minor Groove Pharmacophores Describing Sequence Specific Properties.
    In: Journal of Chemical Information and Modeling 47/4, S. 1580 - 1589. (DOI)

Publikationen 2006

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • Loerting, Thomas; Voegele, Andreas F.; Tautermann, Christofer S.; Liedl, Klaus R.; Molina, Luisa T.; Molina, Mario J. (2006): Modelling the Heterogeneous Reaction Probability for Chlorine Nitrate Hydrolysis on Ice.
    In: Journal of Geophysical Research 111, S. D14307. (DOI) (Weblink)

Publikationen 2005

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • RAUCH, Christine; PICHLER, Arthur; TRIEB, Michael; WELLENZOHN, Bernd; LIEDL, Klaus R.; MAYER, Erwin (2005): Z-DNA's conformer substates revealed by FT-IR difference spectroscopy of nonoriented left-handed double helical poly(dG-dC).
    In: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 22/5, S. 595 - 614.

  • RAUCH, Christine; TRIEB, Michael; WIBOWO, Fajar R.; WELLENZOHN, Bernd; MAYER, Erwin; LIEDL, Klaus R. (2005): Towards an understanding of DNA recognition by the methyl-CpG binding domain 1.
    In: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 22/6, S. 695 - 706.

  • WIBOWO, Fajar R.; RAUCH, Christine; TRIEB, Michael; LIEDL, Klaus R. (2005): M.TaqI facilitates the base flipping via an unusual DNA backbone conformation.
    In: Biopolymers 79/3, S. 128 - 138.

  • WIBOWO, Fajar R.; RAUCH, Christine; TRIEB, Michael; WELLENZOHN, Bernd; LIEDL, Klaus R. (2005): The N6-Methyl Group of Adenine Further Increases the BI Stability of DNA Compared to C5-Methyl Groups.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 109/1, S. 557 - 564.

Publikationen 2004

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • TAUTERMANN, Christofer S.; LOFERER, Markus J.; VOEGELE, Andreas F.; LIEDL, Klaus R. (2004): Double hydrogen tunneling revisited: the breakdown of experimental tunneling criteria.
    In: The Journal of Chemical Physics 120, S. 11650 - 11657.

  • TAUTERMANN, Christofer S.; VOEGELE, Andreas F.; LIEDL, Klaus R. (2004): Mechanism of the Cis-Trans Isomerization of Bis(glycinato)copper(II).
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 108, S. 2098 - 2102.

  • TAUTERMANN, Christofer S.; VOEGELE, Andreas F.; LIEDL, Klaus R. (2004): The ground state tunneling splitting of various carboxylic acid dimers.
    In: The Journal of Chemical Physics 120, S. 631 - 637.

  • Trieb, M.; Rauch, C.; Wellenzohn, B.; Wibowo, F.; Loerting, T.; Liedl, K.R. (2004): Dynamics of DNA: B-I and B-II Phosphate Backbone Transitions.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 108/7, S. 2470 - 2476.

  • Trieb, M.; Rauch, C.; Wellenzohn, B.; Wibowo, F.; Loerting, T.; Mayer, E.; Liedl, K.R. (2004): Daunomycin Intercalation Stabilizes Distinct Backbone Conformations of DNA.
    In: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 21/5, S. 713 - 724.

  • TRIEB, Michael; RAUCH, Christine; WIBOWO, Fajar R.; WELLENZOHN, Bernd; LIEDL, Klaus R. (2004): Cooperative effects on the formation of intercalation sites.
    In: Nucleic Acids Research 32, S. 4696 - 4703.

  • Voegele, A.F.; Loerting, T.; Tautermann, C.S.; Hallbrucker, A.; Mayer, E.; Liedl, K.R. (2004): Sulfurous Acid (H2SO3) on Io?
    In: ICARUS 169/1, S. 242 - 249.

  • Voegele, A.F.; Tautermann, C.S.; Rauch, C.; Loerting, T.; Liedl, K.R. (2004): On the Formation of the Sulfonate Ion from Hydrated Sulfur Dioxide.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 108, S. 3859 - 3864.

  • WIBOWO, Fajar R.; RAUCH, Christine; TRIEB, Michael; WELLENZOHN, Bernd; LIEDL, Klaus R. (2004): Water-mediated contacts in the trp-repressor operator complex recognition process.
    In: Biopolymers 73, S. 668 - 681.

Publikationen 2003

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • FLADER, W.; WELLENZOHN, B.; WINGER, RH.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2003): Stepwise Induced Fit In The Pico- To Nanosecond Time Scale Governs The Complexation Of The Even-Skipped Transcriptional Repressor Homeodomain To Dna.
    In: Biopolymers 68, S. 139 - 149.

  • LOFERER, MJ.; LOEFFLER, HH.; LIEDL, KR. (2003): A Qm-Mm Interface Between Charmm And Turbomole: Implementation And Application To Systems In Bulk Phase And Biologically Active Systems.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 24, S. 1240 - 1249.

  • LOFERER, MJ.; TAUTERMANN, CS.; LOEFFLER, HH.; LIEDL, KR. (2003): Influence Of Backbone Conformations Of Human Carbonic Anhydrase Ii On Carbon Dioxide Hydration: Hydration Pathways And Binding Of Bicarbonate.
    In: Journal of the American Chemical Society 125, S. 8921 - 8927.

  • LOFERER, MJ.; WEBB, BM.; GRANT, GH.; LIEDL, KR. (2003): Energetic And Stereochemical Effects Of The Protein Environment On Substrate: A Theoretical Study Of Methylmalonyl-Coa Mutase.
    In: Journal of the American Chemical Society 125, S. 1072 - 1078.

  • PICHLER, A.; RAUCH, C.; FLADER, W.; WELLENZOHN, B.; LIEDL, KR.; HALLBRUCKER, A.; MAYER, E. (2003): The Conformer Substates Of Nonoriented B-Type Dna In Double Helical Poly(Dg-Dc).
    In: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 20, S. 547 - 559.

  • RAUCH, C.; TRIEB, M.; WELLENZOHN, B.; LOFERER, M.; VOEGELE, A.; WIBOWO, FR.; LIEDL, KR. (2003): C5-Methylation Of Cytosine In B-Dna Thermodynamically And Kinetically Stabilizes Bi.
    In: Journal of the American Chemical Society 125, S. 14990 - 14991.

  • SABOLOVIC, J.; TAUTERMANN, CS.; LOERTING, T.; LIEDL, KR. (2003): Modeling Anhydrous And Aqua Copper(Ii) Amino Acid Complexes: A New Molecular Mechanics Force Field Parametrization Based On Quantum Chemical Studies And Experimental Crystal Data.
    In: INORGANIC CHEMISTRY 42, S. 2268 - 2279.

  • TAUTERMANN, Christofer; VÖGELE, Andreas F.; LÖRTING, Thomas; KAPS, Peter; LIEDL, Klaus R. (2003): Extended method for adiabatic mode reordering.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 24/3, S. 386 - 395.

  • TAUTERMANN, CS.; LOFERER, MJ.; VOEGELE, AF.; LIEDL, KR. (2003): About The Kinetic Feasibility Of The Lipscomb Mechanism In Human Carbonic Anhydrase Ii.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 107, S. 12013 - 12020.

  • TAUTERMANN, CS.; VOEGELE, AF.; LIEDL, KR. (2003): The Ground State Tunneling Splitting Of The 2-Pyridone(.)2-Hydroxypyridine Dimer.
    In: Chemical Physics 292, S. 47 - 52.

  • VOEGELE, AF.; LIEDL, KR. (2003): Exploring Hbr Ionization At The Molecular Level.
    In: Angewandte Chemie International Edition 42, S. 2114 - 2116.

  • VOEGELE, AF.; TAUTERMANN, CS.; LOERTING, T.; LIEDL, KR. (2003): Reactions Of Hobr+Hcl+Nh(2)O And Hobr+Hbr+Nh(2)O.
    In: Chemical Physics Letters 372, S. 569 - 576.

  • VOEGELE, AF.; TAUTERMANN, CS.; LOERTING, T.; LIEDL, KR. (2003): Toward Elimination Of Discrepancies Between Theory And Experiment: The Gas-Phase Reaction Of N2o5 With H2o.
    In: Physical Chemistry Chemical Physics 5, S. 487 - 495.

  • WELLENZOHN, B.; LOFERER, MJ.; TRIEB, M.; RAUCH, C.; WINGER, RH.; MAYER, E.; LIEDL, KR. (2003): Hydration Of Hydroxypyrrole Influences Binding Of Imhppypy-Beta-Dp Polyamide To Dna.
    In: Journal of the American Chemical Society 125, S. 1088 - 1095.

  • ZAHEER-UL-HAQ.; WELLENZOHN, B.; LIEDL, KR.; RODE, BM. (2003): Molecular Docking Studies Of Natural Cholinesterase-Inhibiting Steroidal Alkaloids From Sarcococca Saligna.
    In: JOURNAL OF MEDICINAL CHEMISTRY 46, S. 5087 - 5090.

Publikationen 2002

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • PICHLER, A.; RUDISSER, S.; RAUCH, C.; FLADER, W.; WELLENZOHN, B.; WINGER, RH.; LIEDL, KR.; HALLBRUCKER, A.; MAYER, E. (2002): Restructuring Of Hydration Shells Rules The Low-Temperature Dynamics Of B-Dna Via Its 2 Conformer Substates.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 106, S. 3263.

  • RAUCH, C.; TRIEB, M.; FLADER, W.; WELLENZOHN, B.; WINGER, RH.; MAYER, E.; HALLBRUCKER, A.; LIEDL, KR. (2002): Pvuii-Endonuclease Induces Structural Alterations At The Scissile Phosphate Group Of Its Cognate Dna.
    In: JOURNAL OF MOLECULAR BIOLOGY 324, S. 491 - 500.

  • TAUTERMANN, CS.; VOEGELE, AF.; LOERTING, T.; KOHL, I.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2002): Towards The Experimental Decomposition Rate Of Carbonic-Acid (H2co3) In Aqueous-Solution.
    In: Chemistry - A European Journal 8, S. 66.

  • TAUTERMANN, CS.; VOEGELE, AF.; LOERTING, T.; LIEDL, KR. (2002): An Accurate Semiclassical Method To Predict Ground-State Tunneling Splittings.
    In: The Journal of Chemical Physics 117, S. 1967.

  • TAUTERMANN, CS.; VOEGELE, AF.; LOERTING, T.; LIEDL, KR. (2002): The Optimal Tunneling Path For The Proton-Transfer In Malonaldehyde.
    In: The Journal of Chemical Physics 117, S. 1962.

  • THIRSK, C.; HAWKES, GE.; KROEMER, RT.; LIEDL, KR.; LOERTING, T.; NASSER, R.; PRITCHARD, RG.; STEELE, M.; WARREN, JE.; WHITING, A. (2002): The Structure, Modeling And Dynamics Of 2,7-Diisopropoxy-1,8-Diarylnaphthalenes.
    In: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, S. 1510.

  • VOEGELE, AE.; TAUTERMANN, CS.; LOERTING, T.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2002): About The Stability Of Sulfurous Acid (H2so3) And Its Dimer.
    In: Chemistry - A European Journal 8, S. 5644 - 5651.

  • VOEGELE, AF.; JERKOVIC, L.; WELLENZOHN, B.; ELLER, P.; KRONENBERG, F.; LIEDL, KR.; DIEPLINGER, H. (2002): Characterization Of The Vitamin-E-Binding Properties Of Human Plasma Afamin.
    In: Biochemistry 41/49, S. 14532 - 14538. (Weblink)

  • VOEGELE, AF.; TAUTERMANN, CS.; LOERTING, T.; LIEDL, KR. (2002): Reactions Of Hocl Plus Hcl Plus Nh(2)O And Hocl Plus Hbr Plus Nh(2)O.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 106, S. 7850.

  • WELLENZOHN, B.; FLADER, W.; WINGER, RH.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2002): Indirect Readout Of The Trp-Repressor-Operator Complex By B-Dnas Backbone Conformation Transitions.
    In: Biochemistry 41, S. 4088.

Publikationen 2001

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • CROSS, W.; HAWKES, GE.; KROEMER, RT.; LIEDL, KR.; LOERTING, T.; NASSER, R.; PRITCHARD, RG.; STEELE, M.; WATKINSON, M.; WHITING, A. (2001): The Structure, Modeling And Dynamics Of Hindered 5,6-Diarylacenaphthenes.
    In: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, S. 459.

  • LINDAUER, K.; LOERTING, T.; LIEDL, KR.; KROEMER, RT. (2001): Prediction Of The Structure Of Human Janus-Kinase-2 (Jak2) Comprising The 2 Carboxy-Terminal Domains Reveals A Mechanism For Autoregulation.
    In: PROTEIN ENGINEERING 14, S. 27.

  • LOERTING, T.; LIEDL, KR. (2001): The Reaction-Rate Constant Of Chlorine Nitrate Hydrolysis.
    In: Chemistry - A European Journal 7, S. 1662.

  • PICHLER, A.; RUDISSER, S.; WINGER, RH.; WELLENZOHN, B.; FLADER, W.; LIEDL, KR.; HALLBRUCKER, A.; MAYER, E. (2001): Estimation Of The B-Ii Conformer Substate Population In Nonoriented Hydrated B-Dna Via Curve Resolution Of Infrared-Spectra.
    In: APPLIED SPECTROSCOPY 55, S. 9.

  • WELLENZOHN, B.; FLADER, W.; WINGER, RH.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2001): Complex Of B-Dna With Polyamides Freezes Dna Backbone Flexibility.
    In: Journal of the American Chemical Society 123, S. 5044.

  • WELLENZOHN, B.; FLADER, W.; WINGER, RH.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2001): Exocyclic Groups In The Minor-Groove Influence The Backbone Conformation Of Dna.
    In: Nucleic Acids Research 29, S. 5036.

  • WELLENZOHN, B.; FLADER, W.; WINGER, RH.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2001): Influence Of Netropsins Charges On The Minor-Groove Width Of D(Cgcgaattcgcg)(2).
    In: Biopolymers 61, S. 276.

  • WELLENZOHN, B.; FLADER, W.; WINGER, RH.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2001): Significance Of Ligand Tails For Interaction With The Minor-Groove Of B-Dna.
    In: BIOPHYSICAL JOURNAL 81, S. 1588.

  • WELLENZOHN, B.; FLADER, W.; WINGER, RH.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2001): Structural Flexibility Of The D(Ccagtactgg)(2) B-Dna Decamer And Its Complex With 2 Polyamides.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 105, S. 3135.

Zeitschriftenaufsatz (Review)
  • FLADER, W.; WELLENZOHN, B.; WINGER, RH.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2001): B-I Reversible-Arrow B-Ii Substate Transitions Induce Changes In The Hydration Of B-Dna, Potentially Mediating Signal-Transduction From The Minor To Major Groove.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 105, S. 379.

  • LOERTING, T.; LIEDL, KR. (2001): Water-Mediated Proton-Transfer - A Mechanistic Investigation On The Example Of The Hydration Of Sulfur-Oxides.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 105, S. 5137.

Publikationen 2000

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • LOERTING, T.; KROEMER, RT.; LIEDL, KR. (2000): On The Competing Hydrations Of Sulfur-Dioxide And Sulfur-Trioxide In Our Atmosphere.
    In: Chemical Communications, S. 999.

  • LOERTING, T.; LIEDL, KR. (2000): Toward Elimination Of Discrepancies Between Theory And Experiment - The Rate-Constant Of The Atmospheric Conversion Of So3 To H2so4.
    In: Proceedings of the National Academy of Sciences 97, S. 8874.

  • LOERTING, T.; TAUTERMANN, C.; KROEMER, RT.; KOHL, I.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2000): On The Surprising Kinetic Stability Of Carbonic-Acid (H2co3).
    In: Angewandte Chemie International Edition 39, S. 892.

  • PICHLER, A.; HALLBRUCKER, A.; WINGER, RH.; LIEDL, KR.; MAYER, E. (2000): B-Dna B-Ii Conformer Substate Population Increases With Decreasing Water Activity - 2 - A Fourier-Transform Infrared Spectroscopic Study Of Nonoriented D(Cgcgaattcgcg)(2).
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 104, S. 1354.

  • PICHLER, A.; RUDISSER, S.; WINGER, RH.; LIEDL, KR.; HALLBRUCKER, A.; MAYER, E. (2000): Nonoriented D(Cgcgaattcgcg)(2) Dodecamer Persists In The B-Form Even At Low Water Activity.
    In: Journal of the American Chemical Society 122, S. 716.

  • PICHLER, A.; RUDISSER, S.; WINGER, RH.; LIEDL, KR.; HALLBRUCKER, A.; MAYER, E. (2000): The Role Of Water In B-Dnas B-I To B-Ii Conformer Substates Interconversion - A Combined Study By Calorimetry, Ft-Ir Spectroscopy And Computer-Simulation.
    In: Chemical Physics 258, S. 391.

  • SOTRIFFER, CA.; RODE, BM.; VARGA, JM.; LIEDL, KR. (2000): Elbow Flexibility And Ligand-Induced Domain Rearrangements In Antibody Fab Nc6.8 - Large Effects Of A Small Hapten.
    In: BIOPHYSICAL JOURNAL 79, S. 614.

  • WELLENZOHN, B.; WINGER, RH.; HALLBRUCKER, A.; MAYER, E.; LIEDL, KR. (2000): Simulation Of Ecori Dodecamer Netropsin Complex Confirms Class-I Complexation Mode.
    In: Journal of the American Chemical Society 122, S. 3927.

  • WINGER, RH.; LIEDL, KR.; PICHLER, A.; HALLBRUCKER, A.; MAYER, E. (2000): B-Dna B-Ii Conformer Substate Population Increases With Decreasing Water Activity - 1 - A Molecular-Dynamics Study Of D(Cgcgaattcgcg)(2).
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 104, S. 1349.

Zeitschriftenaufsatz (Review)
  • SOTRIFFER, CA.; FLADER, W.; WINGER, RH.; RODE, BM.; LIEDL, KR.; VARGA, JM. (2000): Automated Docking Of Ligands To Antibodies - Methods And Applications.
    In: METHODS 20, S. 280.

Zeitschriftenbeitrag (Proceedings Paper)
  • RUDISSER, S.; PICHLER, A.; WINGER, RH.; LIEDL, KR.; HALLBRUCKER, A.; MAYER, E. (2000): B-Dnas Dynamics And Conformational Substates Revealed By Calorimetric Enthalpy Relaxation And Fourier-Transform Infrared-Spectroscopy.
    In: Journal of Molecular Liquids 86, S. 137.

Publikationen 1999

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • GARGALLO, R.; SOTRIFFER, CA.; LIEDL, KR.; RODE, BM. (1999): Application Of Multivariate Data-Analysis Methods To Comparative Molecular-Field Analysis (Comfa) Data - Proton Affinities And Pka Prediction For Nucleic-Acids Components.
    In: Journal of Computer-Aided Molecular Design 13, S. 611.

  • MARINI, GW.; LIEDL, KR.; RODE, BM. (1999): Investigation Of Cu2+ Hydration And The Jahn-Teller Effect In Solution By Qm/Mm Monte-Carlo Simulations.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 103, S. 1387.

  • PICHLER, A.; RUDISSER, S.; MITTERBOCK, M.; HUBER, CG.; WINGER, RH.; LIEDL, KR.; HALLBRUCKER, A.; MAYER, E. (1999): Unexpected B-Ii Conformer Substate Population In Unoriented Hydrated Films Of The D(Cgcgaattcgcg)(2) Dodecamer And Of Native B-Dna From Salmon Testes.
    In: BIOPHYSICAL JOURNAL 77, S. 398.

  • SABOLOVIC, J.; LIEDL, KR. (1999): Why Are Copper(Ii) Amino-Acid Complexes Not Planar In Their Crystal-Structures - An Ab-Initio And Molecular Mechanics Study.
    In: INORGANIC CHEMISTRY 38, S. 2764.

  • SOTRIFFER, CA.; FLADER, W.; COOPER, A.; RODE, BM.; LINTHICUM, DS.; LIEDL, KR.; VARGA, JM. (1999): Ligand-Binding By Antibody Ige Lb4 - Assessment Of Binding-Site Preferences Using Microcalorimetry, Docking, And Free-Energy Simulations.
    In: BIOPHYSICAL JOURNAL 76, S. 2966.

  • WINGER, RH.; LIEDL, KR.; PICHLER, A.; HALLBRUCKER, A.; MAYER, E. (1999): Helix Morphology Changes In B-Dna Induced By Spontaneous B-I Reversible-Arrow B-Ii Substate Interconversion.
    In: JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS 17, S. 223.

Zeitschriftenaufsatz (Review)
  • LOERTING, T.; LIEDL, KR. (1999): Temperature-Dependent Ways Of Proton-Transfer - A Benchmark Study On Cyclic Hf Oligomers.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 103, S. 9022.

Publikationen 1998

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • HAGE, W.; LIEDL, KR.; HALLBRUCKER, A.; MAYER, E. (1998): Carbonic-Acid In The Gas-Phase And Its Astrophysical Relevance.
    In: Science 279, S. 1332.

  • KROEMER, RT.; KOUTSILIERI, E.; HECHT, P.; LIEDL, KR.; RIEDERER, P.; KORNHUBER, J. (1998): Quantitative-Analysis Of The Structural Requirements For Blockade Of The N-Methyl-D-Aspartate Receptor At The Phencyclidine Binding-Site.
    In: JOURNAL OF MEDICINAL CHEMISTRY 41, S. 393.

  • KROEMER, RT.; LIEDL, KR.; DICKINSON, JA.; ROBERTSON, EG.; SIMONS, JP.; BORST, DR.; PRATT, DW. (1998): Conformationally Induced Changes In The Electronic-Structures Of Some Flexible Benzenes - A Molecular-Orbital Model.
    In: Journal of the American Chemical Society 120, S. 2573.

  • LIEDL, KR. (1998): Dangers Of Counterpoise Corrected Hypersurfaces - Advantages Of Basis-Set Superposition Improvement.
    In: The Journal of Chemical Physics 108, S. 3199.

  • LIEDL, KR.; KROEMER, RT. (1998): Highly Accurate Estimates Of Hydrogen-Bond Energies Relying On Basis-Set Convergence Patterns.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 102, S. 1832.

  • LOERTING, T.; LIEDL, KR.; RODE, BH. (1998): Large Curvature Tunneling Effects Reveal Concerted Hydrogen-Exchange Rates In Cyclic Hydrogen-Fluoride Clusters Comparable To Carboxylic-Acid Dimers.
    In: Journal of the American Chemical Society 120, S. 404.

  • LOERTING, T.; LIEDL, KR.; RODE, BM. (1998): Predictions Of Rate Constants And Estimates For Tunneling Splittings Of Concerted Proton-Transfer In Small Cyclic Water Clusters.
    In: The Journal of Chemical Physics 109, S. 2672.

  • REMKO, M.; LIEDL, KR.; RODE, BM. (1998): Structure, Reaction Enthalpies, Entropies, And Free-Energies Of Cation-Molecule Complexes - A Theoretical-Study By Means Of The Ab-Initio Complete Basis-Set Cbs-Q Method.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 102, S. 771.

  • SEKUSAK, S.; LIEDL, KR.; SABLJIC, A. (1998): Reactivity And Regioselectivity Of Hydroxyl Radical-Addition To Halogenated Ethenes.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 102, S. 1583.

  • SOTRIFFER, CA.; LIEDL, KR.; LINTHICUM, DS.; RODE, BM.; VARGA, JM. (1998): Ligand-Induced Domain Movement In An Antibody Fab - Molecular-Dynamics Studies Confirm The Unique Domain Movement Observed Experimentally For Fab Nc6.8 Upon Complexation And Reveal Its Segmental Flexibility.
    In: JOURNAL OF MOLECULAR BIOLOGY 278, S. 301.

  • TONGRAAR, A.; LIEDL, KR.; RODE, BM. (1998): Born-Oppenheimer Ab-Initio Qm/Mm Dynamics Simulations Of Na+ And K+ In Water - From Structure Making To Structure Breaking Effects.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 102, S. 340.

  • TONGRAAR, A.; LIEDL, KR.; RODE, BM. (1998): The Hydration Shell Structure Of Li+ Investigated By Born-Oppenheimer Ab-Initio Qm/Mm Dynamics.
    In: Chemical Physics Letters 286, S. 56.

  • TONMUNPHEAN, S.; KOKPOL, S.; PARASUK, V.; WOLSCHANN, P.; WINGER, RH.; LIEDL, KR.; RODE, BM. (1998): Comparative Molecular-Field Analysis Of Artemisinin Derivatives - Ab-Initio Versus Semiempirical Optimized Structures.
    In: Journal of Computer-Aided Molecular Design 12, S. 397.

  • WINGER, RH.; LIEDL, KR.; RUDISSER, S.; PICHLER, A.; HALLBRUCKER, A.; MAYER, E. (1998): B-Dnas B-I-]B-Ii Conformer Substate Dynamics Is Coupled With Water Migration.
    In: The Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical 102, S. 8934.

Zeitschriftenaufsatz (Review)
  • KROEMER, RT.; HECHT, P.; GUESSREGEN, S.; LIEDL, KR. (1998): Improving The Predictive Quality Of Comfa Models.
    In: PERSPECTIVES IN DRUG DISCOVERY AND DESIGN 12, S. 41.

  • LOERTING, T.; LIEDL, KR. (1998): Toward Elimination Of Discrepancies Between Theory And Experiment - Double Proton-Transfer In Dimers Of Carboxylic-Acids.
    In: Journal of the American Chemical Society 120, S. 2595.

Publikationen 1997

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • LIEDL, KR.; SEKUSAK, S.; KROEMER, RT.; RODE, BM. (1997): New Insights Into The Dynamics Of Concerted Proton Tunneling In Cyclic Water And Hydrogen-Fluoride Clusters.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 101, S. 4707.

  • LIEDL, KR.; SEKUSAK, S.; MAYER, E. (1997): Has The Dimer Of Carbonic-Acid A Lower Energy Than Its Constitutents Water And Carbon-Dioxide.
    In: Journal of the American Chemical Society 119, S. 3782.

  • REMKO, M.; LIEDL, KR.; RODE, BM. (1997): How Acidic Are Thiocarboxylic S-Acids And Thiosilanoic S-Acids (X-Yosh, X = H, F, Cl, Ch3, Nh2, Y = C, Si).
    In: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 418, S. 179.

  • REMKO, M.; LIEDL, KR.; RODE, BM. (1997): Theoretical-Study On The Local Anesthetic-Receptor Interaction.
    In: CHEMICAL PAPERS 51, S. 234.

  • TONGRAAR, A.; LIEDL, KR.; RODE, BM. (1997): Solvation Of Ca2+ In Water Studied By Born-Oppenheimer Ab-Initio Qm/Mm Dynamics.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 101, S. 6299.

Zeitschriftenaufsatz (Review)
  • MAERKER, C.; SCHLEYER, PV.; LIEDL, KR.; HA, TK.; QUACK, M.; SUHM, MA. (1997): A Critical Analysis Of Electronic Density Functionals For Structural, Energetic, Dynamic, And Magnetic-Properties Of Hydrogen-Fluoride Clusters.
    In: JOURNAL OF COMPUTATIONAL CHEMISTRY 18, S. 1695.

  • SEKUSAK, S.; LIEDL, KR.; RODE, BM.; SABLJIC, A. (1997): Reaction-Path Dynamics Of Hydroxyl Radical Reactions With Ethane And Haloethanes.
    In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 101, S. 4245.

Publikationen 1996

Beiträge in Büchern / Zeitschriften

Zeitschriftenaufsatz (Originalarbeit)
  • REMKO, M.; LIEDL, KR.; RODE, BM. (1996): Gas-Phase Acidities Of Hm(=X)Xh (M=C, Si, X=O, S) Acids Calculated By Ab-Initio Molecular-Orbital Methods At The G2 Level Of Theory.
    In: Chemical Physics Letters 263, S. 379.