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J

John C. Shelley

schrodinger inc

32H指数
107论文数
9.2K被引数
收录论文 26
发表时间
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Structure-based calculation of excipient effects on the viscosity of concentrated antibody solutions基于结构的计算：辅料对高浓度抗体溶液粘度的影响
errmAbs
IF7.3
err2026-03-21
err0
errOAAI
errJohn C. Shelley; Qing Chai; Lina Wu; Shaghayegh Vafaei; Mee Y. Shelley; Eric Feyfant; Jiangyan Feng; Mahlet A. Woldeyes; Volodymyr Babin; Jonathan D. Jou
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Calculating Apparent pK a Values of Ionizable Lipids in Lipid Nanoparticles (vol 22, pg 588, 2024)计算脂质纳米粒中可电离脂质的表观pK a值 (vol 22, pg 588, 2024)
errMOLECULAR PHARMACEUTICS
IF4.5
err2025-04-08
err0
errOAAI
errHamilton, Nicholas B.; Arns, Steve; Shelley, Mee; Bechis, Irene; Shelley, John C.
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err收藏
Molecular insights into the structure forming properties of zein and a rheological comparison with hordein
errFUTURE FOODS
IF8.2
err2024-12-01
err0
errOAAI
errDevnani, Bhanu; Tan, Nicholle Kirsten; Sanders, Jeffrey M.; Shelley, John C.; Moraca, Francesca; Grossmann, Lutz
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Predicting the Release Mechanism of Amorphous Solid Dispersions: A Combination of Thermodynamic Modeling and In Silico Molecular Simulation
errPHARMACEUTICS
IF5.5
err2024-10-02
err0
errOAAI
errWalter, Stefanie; Mileo, Paulo G. M.; Afzal, Mohammad Atif Faiz; Kyeremateng, Samuel O.; Degenhardt, Matthias; Browning, Andrea R.; Shelley, John C.
err分享
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Epik: pKa and Protonation State Prediction through Machine Learning
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-04-06
err91
PREAI
errJohnston, Ryne C.; Yao, Kun; Kaplan, Zachary; Chelliah, Monica; Leswing, Karl; Seekins, Sean; Watts, Shawn; Calkins, David; Elk, Jackson Chief; Jerome, Steven, V; Repasky, Matthew P.; Shelley, John C.
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Characterizing moisture uptake and plasticization effects of water on amorphous amylose starch models using molecular dynamics methods
errCARBOHYDRATE POLYMERS
IF12.5
err2021-01-01
err14
errOAAI
errSanders, Jeffrey M.; Misra, Mayank; Mustard, Thomas J. L.; Giesen, David J.; Zhang, Teng; Shelley, John; Halls, Mathew D.
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A New Mixed All-Atom/Coarse-Grained Model: Application to Melittin Aggregation in Aqueous Solution
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-06-21
err21
errOAAI
errShelley, Mee Y.; SeIvan, Myvizhi Esai; Zhao, Jun; Babin, Volodymyr; Liao, Chenyi; Li, Jianing; Shelley, John C.
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Studying Peptide Aggregation using Mixed All-Atom/Coarse Grain Molecular Dynamics Simulations
errBIOPHYSICAL JOURNAL
IF3.1
err2017-02-01
err1
errOAAI
errShelley, John C.; Shelley, Mee; Selvan, Myvizhi Esai; Zhao, Jun; Babin, Volodymyr; Liao, Chenyi; Li, Jianing
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Macrocycle Conformational Sampling with MacroModel
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2014-10-06
err133
PREAI
errWatts, K. Shawn; Dalal, Pranav; Tebben, Andrew J.; Cheney, Daniel L.; Shelley, John C.
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Development of an All-Atom/Coarse Grain, Mixed Resolution Model for Proteins and their Environment
errBIOPHYSICAL JOURNAL
IF3.1
err2014-01-01
err1
errOAAI
errLi, Jianing; Jonsson, Amanda; Jakobtorweihen, Sven; Shelley, Mee Y.; Voth, Gregory A.; Farid, Ramy; Shelley, John C.
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Ligand-Dependent Activation and Deactivation of the Human Adenosine A2A Receptor
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2013-05-29
err98
errOAAI
errLi, Jianing; Jonsson, Amanda L.; Beuming, Thijs; Shelley, John C.; Voth, Gregory A.
err分享
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Modeling Local Structural Rearrangements Using FEP/REST: Application to Relative Binding Affinity Predictions of CDK2 Inhibitors
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2013-01-30
err181
PREAI
errWang, Lingle; Deng, Yuqing; Knight, Jennifer L.; Wu, Yujie; Kim, Byungchan; Sherman, Woody; Shelley, John C.; Lin, Teng; Abel, Robert
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Contribution of Explicit Solvent Effects to the Binding Affinity of Small-Molecule Inhibitors in Blood Coagulation Factor Serine Proteases
errCHEMMEDCHEM
IF3.4
err2011-04-19
err120
PREAI
errAbel, Robert; Salam, Noeris K.; Shelley, John; Farid, Ramy; Friesner, Richard A.; Sherman, Woody
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Comments on the Article Evaluation of pKa Estimation Methods on 211 Druglike Compounds
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2010-12-07
err8
PREAI
errShelley, John C.; Calkins, David; Sullivan, Arron P.
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err收藏
Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2010-04-14
err1.5K
PREAI
errShivakumar, Devleena; Williams, Joshua; Wu, Yujie; Damm, Wolfgang; Shelley, John; Sherman, Woody
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ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2010-04-07
err397
PREAI
errWatts, K. Shawn; Dalal, Pranav; Murphy, Robert B.; Sherman, Woody; Friesner, Rich A.; Shelley, John C.
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Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2010-03-31
err824
PREAI
errGreenwood, Jeremy R.; Calkins, David; Sullivan, Arron P.; Shelley, John C.
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Epik:: a software program for pK a prediction and protonation state generation for drug-like molecules
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2007-09-27
err1.6K
PREAI
errShelley, John C.; Cholleti, Anuradha; Frye, Leah L.; Greenwood, Jeremy R.; Timlin, Mathew R.; Uchimaya, Makoto
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Transmembrane peptide-induced lipid sorting and mechanism of Lα-to-inverted phase transition using coarse-grain molecular dynamics
errBIOPHYSICAL JOURNAL
IF3.1
err2004-10-01
err55
errOAAI
errNielsen, SO; Lopez, CF; Ivanov, I; Moore, PB; Shelley, JC; Klein, ML
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Computer simulation studies of biomembranes using a coarse grain model
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2002-08-01
err92
PREAI
errLopez, CF; Moore, PB; Shelley, JC; Shelley, MY; Klein, ML
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研究方向

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合作学者
合作期刊
M
Michael L. Klein
H 指数: 120 · 论文数: 1.2K
G
Gregory A. Voth
H 指数: 114 · 论文数: 988
R
Richard A. Friesner
H 指数: 107 · 论文数: 486
M
Michiel Sprik
H 指数: 73 · 论文数: 241
G
G. N. Patey
H 指数: 60 · 论文数: 244
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