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Journal of Chemical Information and Modeling|December 21, 2016
Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA CalculationsIdo Y Ben-Shalom, Stefania Pfeiffer-Marek, Karl-Heinz Baringhaus, et al.Journal of Chemical Theory and Computation|November 11, 2021
Fast Equilibration of Water between Buried Sites and the Bulk by Molecular Dynamics with Parallel Monte Carlo Water Moves on Graphical Processing UnitsIdo Y Ben-Shalom, Charles Lin, Brian K Radak, et al.Journal of Chemical Theory and Computation|March 30, 2017
Rigidity Theory-Based Approximation of Vibrational Entropy Changes upon Binding to BiomoleculesHolger Gohlke, Ido Y Ben-Shalom, Hannes Kopitz, et al.Journal of Chemical Theory and Computation|March 6, 2019
Simulating Water Exchange to Buried Binding SitesIdo Y Ben-Shalom, Charles Lin, Tom Kurtzman, et al.Journal of Chemical Theory and Computation|November 18, 2020
Accounting for the Central Role of Interfacial Water in Protein-Ligand Binding Free Energy CalculationsIdo Y Ben-Shalom, Zhixiong Lin, Brian K Radak, et al.Journal of Computer-Aided Molecular Design|September 24, 2020
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte CarloTeresa Danielle Bergazin, Ido Y Ben-Shalom, Nathan M Lim, et al.Nature Communications|August 8, 2022
Native metabolomics identifies the rivulariapeptolide family of protease inhibitorsRaphael Reher, Allegra T Aron, Pavla Fajtová, et al.Pageof 1