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Markus Lill
Markus Lill
Zweryfikowany adres z unibas.ch - Strona główna
Tytuł
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Cytowane przez
Rok
Computer-aided drug design platform using PyMOL
MA Lill, ML Danielson
Journal of computer-aided molecular design 25, 13-19, 2011
5672011
Combining protein modeling and 6D-QSAR. Simulating the binding of structurally diverse ligands to the estrogen receptor
A Vedani, M Dobler, MA Lill
Journal of medicinal chemistry 48 (11), 3700-3703, 2005
2262005
Multi-dimensional QSAR in drug discovery
MA Lill
Drug Discovery Today 12 (23-24), 1013-1017, 2007
2042007
Potential inhibitors for novel coronavirus protease identified by virtual screening of 606 million compounds
A Fischer, M Sellner, S Neranjan, M Smieško, MA Lill
International journal of molecular sciences 21 (10), 3626, 2020
2002020
Long-chain carboxychromanols, metabolites of vitamin E, are potent inhibitors of cyclooxygenases
Q Jiang, X Yin, MA Lill, ML Danielson, H Freiser, J Huang
Proceedings of the National Academy of Sciences 105 (51), 20464-20469, 2008
1982008
Integrating structure-based and ligand-based approaches for computational drug design
GL Wilson, MA Lill
Future medicinal chemistry 3 (6), 735-750, 2011
1772011
Decision making in structure-based drug discovery: visual inspection of docking results
A Fischer, M Smiesko, M Sellner, MA Lill
Journal of Medicinal Chemistry 64 (5), 2489-2500, 2021
1712021
Proton shuttle in green fluorescent protein studied by dynamic simulations
MA Lill, V Helms
Proceedings of the National Academy of Sciences 99 (5), 2778-2781, 2002
1632002
Substrate tunnels in enzymes: structure–function relationships and computational methodology
LJ Kingsley, MA Lill
Proteins: Structure, Function, and Bioinformatics 83 (4), 599-611, 2015
1602015
Metrics for measuring distances in configuration spaces
A Sadeghi, SA Ghasemi, B Schaefer, S Mohr, MA Lill, S Goedecker
The Journal of chemical physics 139 (18), 2013
1602013
Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR
S Ekins, S Kortagere, M Iyer, EJ Reschly, MA Lill, MR Redinbo, ...
PLoS computational biology 5 (12), e1000594, 2009
1482009
Efficient incorporation of protein flexibility and dynamics into molecular docking simulations
MA Lill
Biochemistry 50 (28), 6157-6169, 2011
1192011
Dynamic water networks in cytochrome c oxidase from Paracoccus denitrificans investigated by molecular dynamics simulations
E Olkhova, MC Hutter, MA Lill, V Helms, H Michel
Biophysical journal 86 (4), 1873-1889, 2004
1132004
Molecular dynamics simulation of proton transport with quantum mechanically derived proton hopping rates (Q-HOP MD)
MA Lill, V Helms
The Journal of Chemical Physics 115 (17), 7993-8005, 2001
1062001
The Challenge of Predicting Drug Toxicity in silico
A Vedani, M Dobler, MA Lill
Basic & clinical pharmacology & toxicology 99 (3), 195-208, 2006
922006
Virtual screening in drug design
M Lill
In Silico Models for Drug Discovery, 1-12, 2013
812013
Raptor: combining dual-shell representation, induced-fit simulation, and hydrophobicity scoring in receptor modeling: application toward the simulation of structurally diverse …
MA Lill, A Vedani, M Dobler
Journal of medicinal chemistry 47 (25), 6174-6186, 2004
802004
WATsite: Hydration site prediction program with PyMOL interface
B Hu, MA Lill
Journal of computational chemistry 35 (16), 1255-1260, 2014
782014
Compact parameter set for fast estimation of proton transfer rates
MA Lill, V Helms
The Journal of Chemical Physics 114 (3), 1125-1132, 2001
682001
Prediction of small‐molecule binding to cytochrome P450 3A4: flexible docking combined with multidimensional QSAR
MA Lill, M Dobler, A Vedani
ChemMedChem: Chemistry Enabling Drug Discovery 1 (1), 73-81, 2006
672006
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