Klaus Liedl
Klaus Liedl
Professor for Theoretical Chemistry, University of Innsbruck
Bestätigte E-Mail-Adresse bei - Startseite
Zitiert von
Zitiert von
Born−Oppenheimer ab Initio QM/MM Dynamics Simulations of Na+ and K+ in Water:  From Structure Making to Structure Breaking Effects
A Tongraar, KR Liedl, BM Rode
The Journal of Physical Chemistry A 102 (50), 10340-10347, 1998
Prediction of the structure of human Janus kinase 2 (JAK2) comprising the two carboxy-terminal domains reveals a mechanism for autoregulation
K Lindauer, T Loerting, KR Liedl, RT Kroemer
Protein engineering 14 (1), 27-37, 2001
How to optimize shape-based virtual screening: choosing the right query and including chemical information
J Kirchmair, S Distinto, P Markt, D Schuster, GM Spitzer, KR Liedl, ...
Journal of chemical information and modeling 49 (3), 678-692, 2009
A QM/MM simulation method applied to the solution of Li+ in liquid ammonia
T Kerdcharoen, KR Liedl, BM Rode
Chemical physics 211 (1-3), 313-323, 1996
Identification of novel functional inhibitors of acid sphingomyelinase
J Kornhuber, M Muehlbacher, S Trapp, S Pechmann, A Friedl, M Reichel, ...
PloS one 6 (8), e23852, 2011
Ice nucleation by water-soluble macromolecules
BG Pummer, C Budke, S Augustin-Bauditz, D Niedermeier, L Felgitsch, ...
Atmospheric Chemistry and Physics 15 (8), 4077-4091, 2015
Influenza neuraminidase: a druggable target for natural products
U Grienke, M Schmidtke, S von Grafenstein, J Kirchmair, KR Liedl, ...
Natural product reports 29 (1), 11-36, 2012
Solvation of Ca2+ in Water Studied by Born−Oppenheimer ab Initio QM/MM Dynamics
A Tongraar, KR Liedl, BM Rode
The Journal of Physical Chemistry A 101 (35), 6299-6309, 1997
CACNA1D de novo mutations in autism spectrum disorders activate Cav1. 3 L-type calcium channels
A Pinggera, A Lieb, B Benedetti, M Lampert, S Monteleone, KR Liedl, ...
Biological psychiatry 77 (9), 816-822, 2015
Heteroaromatic π-stacking energy landscapes
RG Huber, MA Margreiter, JE Fuchs, S von Grafenstein, CS Tautermann, ...
Journal of chemical information and modeling 54 (5), 1371-1379, 2014
On the surprising kinetic stability of carbonic acid (H2CO3)
T Loerting, C Tautermann, RT Kroemer, I Kohl, A Hallbrucker, E Mayer, ...
Angewandte Chemie International Edition 39 (5), 891-894, 2000
Carbonic acid in the gas phase and its astrophysical relevance
W Hage, KR Liedl, A Hallbrucker, E Mayer
Science 279 (5355), 1332-1335, 1998
Qualitative prediction of blood–brain barrier permeability on a large and refined dataset
M Muehlbacher, GM Spitzer, KR Liedl, J Kornhuber
Journal of Computer-Aided Molecular Design 25, 1095-1106, 2011
Antiviral Potential and Molecular Insight into Neuraminidase Inhibiting Diarylheptanoids from Alpinia katsumadai
U Grienke, M Schmidtke, J Kirchmair, K Pfarr, P Wutzler, R Dürrwald, ...
Journal of Medicinal Chemistry 53 (2), 778-786, 2010
Characterization of the vitamin E-binding properties of human plasma afamin
AF Voegele, L Jerković, B Wellenzohn, P Eller, F Kronenberg, KR Liedl, ...
Biochemistry 41 (49), 14532-14538, 2002
The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery
J Kirchmair, P Markt, S Distinto, D Schuster, GM Spitzer, KR Liedl, ...
Journal of medicinal chemistry 51 (22), 7021-7040, 2008
DPPC-cholesterol phase diagram using coarse-grained Molecular Dynamics simulations
Y Wang, P Gkeka, JE Fuchs, KR Liedl, Z Cournia
Biochimica et Biophysica Acta (BBA)-Biomembranes 1858 (11), 2846-2857, 2016
Automated docking of ligands to antibodies: methods and applications
CA Sotriffer, W Flader, RH Winger, BM Rode, KR Liedl, JM Varga
Methods 20 (3), 280-291, 2000
Toward elimination of discrepancies between theory and experiment: The rate constant of the atmospheric conversion of SO3 to H2SO4
T Loerting, KR Liedl
Proceedings of the National Academy of Sciences 97 (16), 8874-8878, 2000
The hydration shell structure of Li+ investigated by Born–Oppenheimer ab initio QM/MM dynamics
A Tongraar, KR Liedl, BM Rode
Chemical physics letters 286 (1-2), 56-64, 1998
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