| CHARMM general force field: A force field for drug‐like molecules compatible with the CHARMM all‐atom additive biological force fields K Vanommeslaeghe, E Hatcher, C Acharya, S Kundu, S Zhong, J Shim, ... Journal of computational chemistry 31 (4), 671-690, 2010 | 6205 | 2010 |
| CHARMM additive all-atom force field for glycosidic linkages between hexopyranoses O Guvench, E Hatcher, RM Venable, RW Pastor, AD MacKerell Jr Journal of chemical theory and computation 5 (9), 2353-2370, 2009 | 638 | 2009 |
| CHARMM additive all-atom force field for carbohydrate derivatives and its utility in polysaccharide and carbohydrate–protein modeling O Guvench, SS Mallajosyula, EP Raman, E Hatcher, K Vanommeslaeghe, ... Journal of chemical theory and computation 7 (10), 3162-3180, 2011 | 623 | 2011 |
| Additive empirical force field for hexopyranose monosaccharides O Guvench, SN Greene, G Kamath, JW Brady, RM Venable, RW Pastor, ... Journal of computational chemistry 29 (15), 2543-2564, 2008 | 570 | 2008 |
| Comparison of protein force fields for molecular dynamics simulations O Guvench, AD MacKerell Molecular modeling of proteins, 63-88, 2008 | 312 | 2008 |
| Computational fragment-based binding site identification by ligand competitive saturation O Guvench, AD MacKerell Jr PLoS computational biology 5 (7), e1000435, 2009 | 270 | 2009 |
| Current status of protein force fields for molecular dynamics simulations PEM Lopes, O Guvench, AD MacKerell Molecular modeling of proteins, 47-71, 2015 | 230 | 2015 |
| CHARMM additive all-atom force field for glycosidic linkages in carbohydrates involving furanoses EP Raman, O Guvench, AD MacKerell Jr The Journal of Physical Chemistry B 114 (40), 12981-12994, 2010 | 203 | 2010 |
| Molecular mechanics K Vanommeslaeghe, O Guvench Current pharmaceutical design 20 (20), 3281-3292, 2014 | 200 | 2014 |
| CHARMM additive all-atom force field for acyclic polyalcohols, acyclic carbohydrates, and inositol ER Hatcher, O Guvench, AD MacKerell Jr Journal of chemical theory and computation 5 (5), 1315-1327, 2009 | 191 | 2009 |
| CHARMM additive all-atom force field for aldopentofuranoses, methyl-aldopentofuranosides, and fructofuranose E Hatcher, O Guvench, AD MacKerell Jr The Journal of Physical Chemistry B 113 (37), 12466-12476, 2009 | 152 | 2009 |
| Reproducing crystal binding modes of ligand functional groups using Site-Identification by Ligand Competitive Saturation (SILCS) simulations EP Raman, W Yu, O Guvench, AD MacKerell Jr Journal of chemical information and modeling 51 (4), 877-896, 2011 | 135 | 2011 |
| CHARMM additive all-atom force field for phosphate and sulfate linked to carbohydrates SS Mallajosyula, O Guvench, E Hatcher, AD MacKerell Jr Journal of Chemical Theory and Computation 8 (2), 759-776, 2012 | 131 | 2012 |
| Automated conformational energy fitting for force-field development O Guvench, AD MacKerell Journal of molecular modeling 14, 667-679, 2008 | 129 | 2008 |
| Computational evaluation of protein–small molecule binding O Guvench, AD MacKerell Jr Current opinion in structural biology 19 (1), 56-61, 2009 | 97 | 2009 |
| Tryptophan side chain electrostatic interactions determine edge-to-face vs parallel-displaced tryptophan side chain geometries in the designed β-hairpin “trpzip2” O Guvench, CL Brooks Journal of the American Chemical Society 127 (13), 4668-4674, 2005 | 87 | 2005 |
| Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface X He, O Guvench, AD MacKerell Jr, ML Klein The Journal of Physical Chemistry B 114 (30), 9787-9794, 2010 | 71 | 2010 |
| Targeting Protein Tyrosine Phosphatase SHP2 for the Treatment of PTPN11-Associated Malignancies B Yu, W Liu, WM Yu, ML Loh, S Alter, O Guvench, AD MacKerell Jr, ... Molecular cancer therapeutics 12 (9), 1738-1748, 2013 | 67 | 2013 |
| Structural mechanism associated with domain opening in gain‐of‐function mutations in SHP2 phosphatase E Darian, O Guvench, B Yu, CK Qu, AD MacKerell Jr Proteins: Structure, Function, and Bioinformatics 79 (5), 1573-1588, 2011 | 56 | 2011 |
| Balancing target flexibility and target denaturation in computational fragment‐based inhibitor discovery TJ Foster, AD MacKerell Jr, O Guvench Journal of computational chemistry 33 (23), 1880-1891, 2012 | 52 | 2012 |
