| Epik: a software program for pK a prediction and protonation state generation for drug-like molecules JC Shelley, A Cholleti, LL Frye, JR Greenwood, MR Timlin, M Uchimaya Journal of computer-aided molecular design 21, 681-691, 2007 | 1951 | 2007 |
| Prediction of absolute solvation free energies using molecular dynamics free energy perturbation and the OPLS force field D Shivakumar, J Williams, Y Wu, W Damm, J Shelley, W Sherman Journal of chemical theory and computation 6 (5), 1509-1519, 2010 | 1775 | 2010 |
| Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution JR Greenwood, D Calkins, AP Sullivan, JC Shelley Journal of computer-aided molecular design 24 (6), 591-604, 2010 | 1001 | 2010 |
| A coarse grain model for phospholipid simulations JC Shelley, MY Shelley, RC Reeder, S Bandyopadhyay, ML Klein The Journal of Physical Chemistry B 105 (19), 4464-4470, 2001 | 653 | 2001 |
| ConfGen: a conformational search method for efficient generation of bioactive conformers KS Watts, P Dalal, RB Murphy, W Sherman, RA Friesner, JC Shelley Journal of chemical information and modeling 50 (4), 534-546, 2010 | 483 | 2010 |
| Computer simulation of surfactant solutions JC Shelley, MY Shelley Current opinion in colloid & interface science 5 (1-2), 101-110, 2000 | 279 | 2000 |
| Simulations of phospholipids using a coarse grain model JC Shelley, MY Shelley, RC Reeder, S Bandyopadhyay, PB Moore, ... The Journal of Physical Chemistry B 105 (40), 9785-9792, 2001 | 241 | 2001 |
| Modeling local structural rearrangements using FEP/REST: application to relative binding affinity predictions of CDK2 inhibitors L Wang, Y Deng, JL Knight, Y Wu, B Kim, W Sherman, JC Shelley, T Lin, ... Journal of chemical theory and computation 9 (2), 1282-1293, 2013 | 218 | 2013 |
| Isotropic fluid phases of dipolar hard spheres PJ Camp, JC Shelley, GN Patey Physical Review Letters 84 (1), 115, 2000 | 197 | 2000 |
| Boundary condition effects in simulations of water confined between planar walls JC Shelley Molecular Physics 88 (2), 385-398, 1996 | 160 | 1996 |
| Macrocycle conformational sampling with MacroModel KS Watts, P Dalal, AJ Tebben, DL Cheney, JC Shelley Journal of chemical information and modeling 54 (10), 2680-2696, 2014 | 150 | 2014 |
| Simulation of a sodium dodecylsulfate micelle in aqueous solution J Shelley, K Watanabe, ML Klein International Journal of Quantum Chemistry 38 (S17), 103-117, 1990 | 144 | 1990 |
| Molecular dynamics simulation of an aqueous sodium octanoate micelle using polarizable surfactant molecules JC Shelley, M Sprik, ML Klein Langmuir 9 (4), 916-926, 1993 | 143 | 1993 |
| Contribution of explicit solvent effects to the binding affinity of small‐molecule inhibitors in blood coagulation factor serine proteases R Abel, NK Salam, J Shelley, R Farid, RA Friesner, W Sherman ChemMedChem 6 (6), 1049-1066, 2011 | 138 | 2011 |
| A role for a specific cholesterol interaction in stabilizing the Apo configuration of the human A2A adenosine receptor E Lyman, C Higgs, B Kim, D Lupyan, JC Shelley, R Farid, GA Voth Structure 17 (12), 1660-1668, 2009 | 128 | 2009 |
| Computer simulation studies of biomembranes using a coarse grain model CF Lopez, PB Moore, JC Shelley, MY Shelley, ML Klein Computer Physics Communications 147 (1-2), 1-6, 2002 | 127 | 2002 |
| Simulation of diblock copolymer self-assembly, using a coarse-grain model G Srinivas, JC Shelley, SO Nielsen, DE Discher, ML Klein The Journal of Physical Chemistry B 108 (24), 8153-8160, 2004 | 119 | 2004 |
| Ligand-Dependent Activation and Deactivation of the Human Adenosine A2A Receptor J Li, AL Jonsson, T Beuming, JC Shelley, GA Voth Journal of the American Chemical Society 135 (23), 8749-8759, 2013 | 108 | 2013 |
| Surfactant aggregation at a hydrophobic surface S Bandyopadhyay, JC Shelley, M Tarek, PB Moore, ML Klein The Journal of Physical Chemistry B 102 (33), 6318-6322, 1998 | 98 | 1998 |
| Epik: pKa and Protonation State Prediction through Machine Learning RC Johnston, K Yao, Z Kaplan, M Chelliah, K Leswing, S Seekins, ... Journal of chemical theory and computation 19 (8), 2380-2388, 2023 | 87 | 2023 |
Michael L KleinTemple UniversityE-mail confirmado em temple.edu