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John Shelley
John Shelley
Schr÷dinger Fellow, Schr÷dinger, Inc.
Email verificata su schrodinger.com
Titolo
Citata da
Citata da
Anno
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 (12), 681-691, 2007
12612007
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
11962010
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
6472010
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
6072001
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
3892010
Computer simulation of surfactant solutions
JC Shelley, MY Shelley
Current opinion in colloid & interface science 5 (1-2), 101-110, 2000
2632000
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
2282001
Isotropic fluid phases of dipolar hard spheres
PJ Camp, JC Shelley, GN Patey
Physical Review Letters 84 (1), 115, 2000
1902000
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
1602013
Boundary condition effects in simulations of water confined between planar walls
JC Shelley
Molecular Physics 88 (2), 385-398, 1996
1471996
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
1371993
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
1351990
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
1312011
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
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
1102009
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
1102004
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
1072014
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
1041998
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
962013
Modeling and structure of mercury-water interfaces
JC Shelley, GN Patey, DR BÚrard, GM Torrie
The Journal of chemical physics 107 (6), 2122-2141, 1997
741997
Il sistema al momento non pu˛ eseguire l'operazione. Riprova pi¨ tardi.
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