Holger Gohlke
Holger Gohlke
Professor, Heinrich Heine University Düsseldorf; NIC Research Group, Forschungszentrum Jülich
Verified email at uni-duesseldorf.de - Homepage
TitleCited byYear
Amber 10
DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ...
University of California, 2008
6566*2008
The Amber biomolecular simulation programs
DA Case, TE Cheatham, T Darden, H Gohlke, R Luo, KM Merz, A Onufriev, ...
Journal of computational chemistry 26 (16), 1668-1688, 2005
58632005
AMBER 9 University of California
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
San Francisco, 2006
4744*2006
AMBER 9
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
University of California, San Francisco 45, 2006
36332006
Amber 14
DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ...
University of California, 2014
3504*2014
AMBER 6, University of California, San Francisco, 1999
DA Case, DA Pearlman, JW Caldwell, TE Cheatham III, WS Ross, ...
There is no corresponding record for this reference, 2007
1172*2007
Knowledge-based scoring function to predict protein-ligand interactions
H Gohlke, M Hendlich, G Klebe
Journal of molecular biology 295 (2), 337-356, 2000
10632000
MMPBSA.py: An Efficient Program for End-State Free Energy Calculations
BR Miller III, TD McGee Jr, JM Swails, N Homeyer, H Gohlke, AE Roitberg
Journal of chemical theory and computation 8 (9), 3314-3321, 2012
10092012
Insights into protein–protein binding by binding free energy calculation and free energy decomposition for the Ras–Raf and Ras–RalGDS complexes
H Gohlke, C Kiel, DA Case
Journal of molecular biology 330 (4), 891-913, 2003
8472003
Approaches to the description and prediction of the binding affinity of small‐molecule ligands to macromolecular receptors
H Gohlke, G Klebe
Angewandte Chemie International Edition 41 (15), 2644-2676, 2002
8292002
Converging free energy estimates: MM‐PB (GB) SA studies on the protein–protein complex Ras–Raf
H Gohlke, DA Case
Journal of computational chemistry 25 (2), 238-250, 2004
6442004
Assessing scoring functions for protein− ligand interactions
P Ferrara, H Gohlke, DJ Price, G Klebe, CL Brooks
Journal of medicinal chemistry 47 (12), 3032-3047, 2004
5142004
Free energy calculations by the molecular mechanics Poisson− Boltzmann surface area method
N Homeyer, H Gohlke
Molecular Informatics 31 (2), 114-122, 2012
4022012
DrugScoreCSDKnowledge-Based Scoring Function Derived from Small Molecule Crystal Data with Superior Recognition Rate of Near-Native Ligand Poses and …
HFG Velec, H Gohlke, G Klebe
Journal of medicinal chemistry 48 (20), 6296-6303, 2005
3172005
AMBER 10; University of California: San Francisco, 2008
DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ...
There is no corresponding record for this reference.[Google Scholar], 1996
2751996
Target flexibility: an emerging consideration in drug discovery and design
P Cozzini, GE Kellogg, F Spyrakis, DJ Abraham, G Costantino, A Emerson, ...
Journal of medicinal chemistry 51 (20), 6237-6255, 2008
2702008
A toolkit and benchmark study for FRET-restrained high-precision structural modeling
S Kalinin, T Peulen, S Sindbert, PJ Rothwell, S Berger, T Restle, ...
Nature methods 9 (12), 1218, 2012
2342012
Statistical potentials and scoring functions applied to protein–ligand binding
H Gohlke, G Klebe
Current opinion in structural biology 11 (2), 231-235, 2001
2242001
Targeting protein-protein interactions with small molecules: challenges and perspectives for omputational binding epitope detection and ligand finding
D González-Ruiz, H Gohlke
Current medicinal chemistry 13 (22), 2607-2625, 2006
1802006
DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein
H Gohlke, G Klebe
Journal of medicinal chemistry 45 (19), 4153-4170, 2002
1542002
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Articles 1–20