| Amber 14 DA Case, V Babin, J Berryman, RM Betz, Q Cai, DS Cerutti, ... University of California, 2014 | 15386* | 2014 |
| Amber 10 DA Case, TA Darden, TE Cheatham, CL Simmerling, J Wang, RE Duke, ... University of California, 2008 | 12115* | 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 | 10537 | 2005 |
| 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 | 3862 | 2012 |
| AMBER 9 University of California DA Case, TA Darden, TE Cheatham III, CL Simmerling, J Wang, RE Duke, ... San Francisco, 2006 | 3582* | 2006 |
| Knowledge-based scoring function to predict protein-ligand interactions H Gohlke, M Hendlich, G Klebe Journal of molecular biology 295 (2), 337-356, 2000 | 1502 | 2000 |
| 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 | 1321 | 2003 |
| 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 | 1125 | 2002 |
| Free energy calculations by the molecular mechanics Poisson− Boltzmann surface area method N Homeyer, H Gohlke Molecular informatics 31 (2), 114-122, 2012 | 1047 | 2012 |
| 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 | 994 | 2004 |
| AmberTools DA Case, HM Aktulga, K Belfon, DS Cerutti, GA Cisneros, VWD Cruzeiro, ... Journal of chemical information and modeling 63 (20), 6183-6191, 2023 | 655 | 2023 |
| 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 | 614 | 2004 |
| AMBER 14; University of California: San Francisco, 2014 DA Case, V Babin, JT Berryman, RM Betz, Q Cai, DS Cerutti, ... There is no corresponding record for this reference, 1-826, 2014 | 532* | 2014 |
| 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), 1218-1225, 2012 | 475 | 2012 |
| 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 | 460 | 2005 |
| 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 | 379 | 2008 |
| AMBER 20 DA Case, K Belfon, IY Ben-Shalom, SR Brozell, DS Cerutti, ... University of California: San Francisco, CA, USA, 2020 | 373 | 2020 |
| Statistical potentials and scoring functions applied to protein–ligand binding H Gohlke, G Klebe Current opinion in structural biology 11 (2), 231-235, 2001 | 274 | 2001 |
| A Novel Polyester Hydrolase From the Marine Bacterium Pseudomonas aestusnigri – Structural and Functional Insights A Bollinger, S Thies, E Knieps-Grünhagen, C Gertzen, S Kobus, ... Frontiers in microbiology 11, 114, 2020 | 259 | 2020 |
| Histone deacetylase (HDAC) inhibitors with a novel connecting unit linker region reveal a selectivity profile for HDAC4 and HDAC5 with improved activity against chemoresistant … L Marek, A Hamacher, FK Hansen, K Kuna, H Gohlke, MU Kassack, ... Journal of medicinal chemistry 56 (2), 427-436, 2013 | 256 | 2013 |
