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Journal of Chemical Theory and Computation|June 7, 2021
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical SpaceChao Lu, Chuanjie Wu, Delaram Ghoreishi, et al.Journal of Chemical Information and Modeling|March 4, 2021
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization SeriesRichard S Hong, Alessandra Mattei, Ahmad Y Sheikh, et al.Journal of Molecular Biology|December 3, 2016
Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1Anthony J Clark, Tatyana Gindin, Baoshan Zhang, et al.Journal of Medicinal Chemistry|November 28, 2023
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility PredictionsRichard S Hong, Ana V Rojas, Rajni Miglani Bhardwaj, et al.Journal of Chemical Theory and Computation|November 20, 2015
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and ProteinsEdward Harder, Wolfgang Damm, Jon Maple, et al.ACS Omega|July 20, 2018
Predicting Binding Affinities for GPCR Ligands Using Free-Energy PerturbationEelke B Lenselink, Julien Louvel, Anna F Forti, et al.Immunity|March 24, 2019
A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated Vγ9Vδ2 T Cell ActivationYunyun Yang, Liping Li, Linjie Yuan, et al.Journal of Molecular Biology|June 6, 2024
Robust Prediction of Relative Binding Energies for Protein-Protein Complex Mutations Using Free Energy Perturbation CalculationsJared M Sampson, Daniel A Cannon, Jianxin Duan, et al.Biorxiv : the Preprint Server for Biology|May 7, 2024
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculationsJared M Sampson, Daniel A Cannon, Jianxin Duan, et al.Journal of the American Chemical Society|January 28, 2015
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force fieldLingle Wang, Yujie Wu, Yuqing Deng, et al.Pageof 6