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The Journal of Physical Chemistry Letters|July 20, 2018
Conformational Free Energy Changes via an Alchemical Path without Reaction CoordinatesPeng He, Bin W Zhang, Shima Arasteh, et al.Scientific Reports|June 3, 2015
The role of basic residues in the adsorption of blood proteins onto the graphene surfaceZonglin Gu, Zaixing Yang, Lingle Wang, et al.Journal of Chemical Theory and Computation|June 19, 2015
How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculationsJoseph W Kaus, Edward Harder, Teng Lin, et al.Journal of Chemical Information and Modeling|October 29, 2020
Is Structure-Based Drug Design Ready for Selectivity Optimization?Steven K Albanese, John D Chodera, Andrea Volkamer, et al.Journal of Chemical Information and Modeling|December 9, 2025
Toward Automated Physics-Based Absolute Drug Residence Time PredictionsZachary Smith, Davide Branduardi, Dmitry Lupyan, et al.Journal of Chemical Information and Modeling|January 21, 2022
The Impact of Experimental and Calculated Error on the Performance of Affinity PredictionsGary Tresadern, Kanaka Tatikola, Javier Cabrera, et al.Journal of Chemical Theory and Computation|December 29, 2020
General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve OutcomesHaoyu S Yu, Kalyan Modugula, Osamu Ichihara, et al.The Journal of Physical Chemistry. B|November 15, 2014
Docking and free energy perturbation studies of ligand binding in the kappa opioid receptorDahlia A Goldfeld, Robert Murphy, Byungchan Kim, et al.Journal of Chemical Theory and Computation|September 21, 2020
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte CarloGregory A Ross, Ellery Russell, Yuqing Deng, et al.Journal of Molecular Biology|February 19, 2019
Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein-Protein InterfacesAnthony J Clark, Christopher Negron, Kevin Hauser, et al.Pageof 6