John Shelley
John Shelley
Schrödinger Fellow, Schrödinger, Inc.
Verifierad e-postadress på schrodinger.com
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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
9032010
Epik: a software program for pKa 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 (12), 681-691, 2007
8342007
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
6022001
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 (6-7), 591-604, 2010
4202010
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
3202010
Computer simulation of surfactant solutions
JC Shelley, MY Shelley
Current opinion in colloid & interface science 5 (1-2), 101-110, 2000
2472000
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
2232001
Isotropic fluid phases of dipolar hard spheres
PJ Camp, JC Shelley, GN Patey
Physical Review Letters 84 (1), 115, 2000
1902000
Boundary condition effects in simulations of water confined between planar walls
JC Shelley
Molecular Physics 88 (2), 385-398, 1996
1351996
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
1342013
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
1331993
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
1321990
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
1212002
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
1162011
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
1002009
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
1002004
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
961998
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
832013
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
752014
Molecular dynamics investigations of lipid Langmuir monolayers using a coarse-grain model
SO Nielsen, CF Lopez, PB Moore, JC Shelley, ML Klein
The Journal of Physical Chemistry B 107 (50), 13911-13917, 2003
702003
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Artiklar 1–20