受强制性开放获取政策约束的文章 - Julian Tirado-Rives了解详情
无法在其他位置公开访问的文章：3 篇
OPLS/2020 Force Field for Unsaturated Hydrocarbons, Alcohols, and Ethers
WL Jorgensen, MM Ghahremanpour, A Saar, J Tirado-Rives
The Journal of Physical Chemistry B 128 (1), 250-262, 2023
强制性开放获取政策： US National Institutes of Health
Computation of absolute binding free energies for noncovalent inhibitors with SARS-CoV-2 main protease
MM Ghahremanpour, A Saar, J Tirado-Rives, WL Jorgensen
Journal of Chemical Information and Modeling 63 (16), 5309-5318, 2023
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Assessing Metadynamics and Docking for Absolute Binding Free Energy Calculations Using Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors
A Saar, MM Ghahremanpour, J Tirado-Rives, WL Jorgensen
Journal of Chemical Information and Modeling 63 (22), 7210-7218, 2023
强制性开放获取政策： US National Institutes of Health
可在其他位置公开访问的文章：47 篇
LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands
LS Dodda, I Cabeza de Vaca, J Tirado-Rives, WL Jorgensen
Nucleic acids research 45 (W1), W331-W336, 2017
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Improved peptide and protein torsional energetics with the OPLS-AA force field
MJ Robertson, J Tirado-Rives, WL Jorgensen
Journal of chemical theory and computation 11 (7), 3499-3509, 2015
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1.14* CM1A-LBCC: localized bond-charge corrected CM1A charges for condensed-phase simulations
LS Dodda, JZ Vilseck, J Tirado-Rives, WL Jorgensen
The Journal of Physical Chemistry B 121 (15), 3864-3870, 2017
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Methyl effects on protein–ligand binding
CS Leung, SSF Leung, J Tirado-Rives, WL Jorgensen
Journal of medicinal chemistry 55 (9), 4489-4500, 2012
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Energetics of displacing water molecules from protein binding sites: consequences for ligand optimization
J Michel, J Tirado-Rives, WL Jorgensen
Journal of the American Chemical Society 131 (42), 15403-15411, 2009
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Prediction of the water content in protein binding sites
J Michel, J Tirado-Rives, WL Jorgensen
The journal of physical chemistry B 113 (40), 13337-13346, 2009
强制性开放获取政策： US National Institutes of Health
Potent noncovalent inhibitors of the main protease of SARS-CoV-2 from molecular sculpting of the drug perampanel guided by free energy perturbation calculations
CH Zhang, EA Stone, M Deshmukh, JA Ippolito, MM Ghahremanpour, ...
ACS central science 7 (3), 467-475, 2021
强制性开放获取政策： US National Science Foundation, US Department of Energy, US National …
Identification of 14 known drugs as inhibitors of the main protease of SARS-CoV-2
MM Ghahremanpour, J Tirado-Rives, M Deshmukh, JA Ippolito, ...
ACS medicinal chemistry letters 11 (12), 2526-2533, 2020
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Biomolecular force field parameterization via atoms-in-molecule electron density partitioning
DJ Cole, JZ Vilseck, J Tirado-Rives, MC Payne, WL Jorgensen
Journal of chemical theory and computation 12 (5), 2312-2323, 2016
强制性开放获取政策： US National Institutes of Health, UK Engineering and Physical Sciences …
Characterization of biaryl torsional energetics and its treatment in OPLS all-atom force fields
MK Dahlgren, P Schyman, J Tirado-Rives, WL Jorgensen
Journal of chemical information and modeling 53 (5), 1191-1199, 2013
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Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations
JG Zeevaart, L Wang, VV Thakur, CS Leung, J Tirado-Rives, CM Bailey, ...
Journal of the American Chemical Society 130 (29), 9492-9499, 2008
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Effects of water placement on predictions of binding affinities for p38α MAP kinase inhibitors
J Luccarelli, J Michel, J Tirado-Rives, WL Jorgensen
Journal of chemical theory and computation 6 (12), 3850-3856, 2010
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Development and Testing of the OPLS-AA/M Force Field for RNA
MJ Robertson, Y Qian, MC Robinson, J Tirado-Rives, WL Jorgensen
Journal of chemical theory and computation 15 (4), 2734-2742, 2019
强制性开放获取政策： US National Science Foundation, US National Institutes of Health
Exploiting Structural Analysis, in Silico Screening, and Serendipity To Identify Novel Inhibitors of Drug-Resistant Falciparum Malaria
T Dasgupta, P Chitnumsub, S Kamchonwongpaisan, ...
ACS chemical biology 4 (1), 29-40, 2009
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Quantum mechanical/molecular mechanical modeling finds Diels− Alder reactions are accelerated less on the surface of water than in water
LL Thomas, J Tirado-Rives, WL Jorgensen
Journal of the American Chemical Society 132 (9), 3097-3104, 2010
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In Silico Improvement of β3-Peptide Inhibitors of p53•hDM2 and p53•hDMX
J Michel, EA Harker, J Tirado-Rives, WL Jorgensen, A Schepartz
Journal of the American Chemical Society 131 (18), 6356-6357, 2009
强制性开放获取政策： US National Institutes of Health
Evaluation of CM5 charges for condensed-phase modeling
JZ Vilseck, J Tirado-Rives, WL Jorgensen
Journal of Chemical Theory and Computation 10 (7), 2802-2812, 2014
强制性开放获取政策： US National Institutes of Health
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