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Journal of Chemical Theory and Computation|November 9, 2023
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?Martin Vögele, Bin W Zhang, Jonas Kaindl, et al.Journal of Chemical Theory and Computation|July 28, 2016
Sensitivity in Binding Free Energies Due to Protein ReorganizationNathan M Lim, Lingle Wang, Robert Abel, et al.Journal of Chemical Theory and Computation|December 8, 2010
A displaced-solvent functional analysis of model hydrophobic enclosuresRobert Abel, Lingle Wang, Richard A Friesner, et al.Journal of Chemical Theory and Computation|October 24, 2009
Thermodynamic properties of liquid water: an application of a nonparametric approach to computing the entropy of a neat fluidLingle Wang, Robert Abel, Richard A Friesner, et al.Current Topics in Medicinal Chemistry|April 18, 2017
A Critical Review of Validation, Blind Testing, and Real- World Use of Alchemical Protein-Ligand Binding Free Energy CalculationsRobert Abel, Lingle Wang, David L Mobley, et al.Journal of Chemical Information and Modeling|December 16, 2024
Leveraging the Thermodynamics of Protein Conformations in Drug DiscoveryBin W Zhang, Mikolai Fajer, Wei Chen, et al.Journal of Chemical Theory and Computation|October 31, 2018
Accurate Calculation of Relative Binding Free Energies between Ligands with Different Net ChargesWei Chen, Yuqing Deng, Ellery Russell, et al.Journal of Chemical Theory and Computation|December 13, 2018
Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric StatesCésar de Oliveira, Haoyu S Yu, Wei Chen, et al.Accounts of Chemical Research|July 6, 2017
Advancing Drug Discovery through Enhanced Free Energy CalculationsRobert Abel, Lingle Wang, Edward D Harder, et al.Current Opinion in Structural Biology|October 16, 2018
Modeling the value of predictive affinity scoring in preclinical drug discoveryRobert Abel, Eric S Manas, Richard A Friesner, et al.Pageof 6