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David L Mobley

Showing results (11-20 of 152) with videos related to

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Structure (London, England : 1993)|April 17, 2009
Binding of small-molecule ligands to proteins: "what you see" is not always "what you get"David L Mobley, Ken A Dill
Journal of Computer-Aided Molecular Design|April 8, 2010
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformationsPavel V Klimovich, David L Mobley
Annual Review of Biophysics|May 10, 2013
Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and designJohn D Chodera, David L Mobley
Journal of Computational Chemistry|May 10, 2024
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 systemHannah M Baumann, David L Mobley
F1000Research|January 16, 2019
Challenges in the use of atomistic simulations to predict solubilities of drug-like moleculesGuilherme Duarte Ramos Matos, David L Mobley
Journal of Chemical Information and Modeling|November 26, 2024
Kinetics-Based State Definitions for Discrete Binding Conformations of T4 L99A in MD via Markov State ModelingChris Zhang, Meghan Osato, David L Mobley
Journal of Chemical Information and Modeling|April 4, 2015
Is ring breaking feasible in relative binding free energy calculations?Shuai Liu, Lingle Wang, David L Mobley
Physical Chemistry Chemical Physics : PCCP|March 6, 2024
The SAMPL9 host-guest blind challenge: an overview of binding free energy predictive accuracyMartin Amezcua, Jeffry Setiadi, David L Mobley
Journal of Chemical Information and Modeling|May 5, 2026
An Automated Workflow for Diagnosing Sampling Issues Caused by Slow Torsional Motions in Molecular SimulationsMeghan Osato, Travis Dabbous, David L Mobley
Journal of Chemical Theory and Computation|October 5, 2022
Absolute Binding Free Energy Calculations for Buried Water MoleculesYunhui Ge, Hannah M Baumann, David L Mobley
Pageof 16

Showing results (11-20 of 152) with videos related to

Sort By:
Pageof 16
Structure (London, England : 1993)|April 17, 2009
Binding of small-molecule ligands to proteins: "what you see" is not always "what you get"David L Mobley, Ken A Dill
Journal of Computer-Aided Molecular Design|April 8, 2010
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformationsPavel V Klimovich, David L Mobley
Annual Review of Biophysics|May 10, 2013
Entropy-enthalpy compensation: role and ramifications in biomolecular ligand recognition and designJohn D Chodera, David L Mobley
Journal of Computational Chemistry|May 10, 2024
Impact of protein conformations on binding free energy calculations in the beta-secretase 1 systemHannah M Baumann, David L Mobley
F1000Research|January 16, 2019
Challenges in the use of atomistic simulations to predict solubilities of drug-like moleculesGuilherme Duarte Ramos Matos, David L Mobley
Journal of Chemical Information and Modeling|November 26, 2024
Kinetics-Based State Definitions for Discrete Binding Conformations of T4 L99A in MD via Markov State ModelingChris Zhang, Meghan Osato, David L Mobley
Journal of Chemical Information and Modeling|April 4, 2015
Is ring breaking feasible in relative binding free energy calculations?Shuai Liu, Lingle Wang, David L Mobley
Physical Chemistry Chemical Physics : PCCP|March 6, 2024
The SAMPL9 host-guest blind challenge: an overview of binding free energy predictive accuracyMartin Amezcua, Jeffry Setiadi, David L Mobley
Journal of Chemical Information and Modeling|May 5, 2026
An Automated Workflow for Diagnosing Sampling Issues Caused by Slow Torsional Motions in Molecular SimulationsMeghan Osato, Travis Dabbous, David L Mobley
Journal of Chemical Theory and Computation|October 5, 2022
Absolute Binding Free Energy Calculations for Buried Water MoleculesYunhui Ge, Hannah M Baumann, David L Mobley
Pageof 16