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David L Mobley

Showing results (41-50 of 153) with videos related to

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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 Information and Modeling|March 6, 2023
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not EnoughMary Pitman, David F Hahn, Gary Tresadern, 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 Theory and Computation|February 15, 2020
Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo and Molecular DynamicsSukanya Sasmal, Samuel C Gill, Nathan M Lim, et al.
International Journal of Molecular Sciences|December 10, 2021
Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active SiteLéa El Khoury, David L Mobley, Dongmei Ye, et al.
Journal of Chemical Theory and Computation|July 20, 2016
Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/WaterCaitlin C Bannan, Gaetano Calabró, Daisy Y Kyu, et al.
Journal of Chemical Theory and Computation|March 14, 2020
Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics SimulationsNathan M Lim, Meghan Osato, Gregory L Warren, et al.
The Journal of Physical Chemistry. B|February 13, 2007
Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solventDavid L Mobley, Elise Dumont, John D Chodera, et al.
Journal of Computer-Aided Molecular Design|March 7, 2014
The SAMPL4 host-guest blind prediction challenge: an overviewHari S Muddana, Andrew T Fenley, David L Mobley, et al.
Structural Dynamics (Melville, N.Y.)|December 24, 2019
Liquid-like and rigid-body motions in molecular-dynamics simulations of a crystalline proteinDavid C Wych, James S Fraser, David L Mobley, et al.
Pageof 16

Showing results (41-50 of 153) with videos related to

Sort By:
Pageof 16
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 Information and Modeling|March 6, 2023
To Design Scalable Free Energy Perturbation Networks, Optimal Is Not EnoughMary Pitman, David F Hahn, Gary Tresadern, 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 Theory and Computation|February 15, 2020
Sampling Conformational Changes of Bound Ligands Using Nonequilibrium Candidate Monte Carlo and Molecular DynamicsSukanya Sasmal, Samuel C Gill, Nathan M Lim, et al.
International Journal of Molecular Sciences|December 10, 2021
Enhancing Paraoxon Binding to Organophosphorus Hydrolase Active SiteLéa El Khoury, David L Mobley, Dongmei Ye, et al.
Journal of Chemical Theory and Computation|July 20, 2016
Calculating Partition Coefficients of Small Molecules in Octanol/Water and Cyclohexane/WaterCaitlin C Bannan, Gaetano Calabró, Daisy Y Kyu, et al.
Journal of Chemical Theory and Computation|March 14, 2020
Fragment Pose Prediction Using Non-equilibrium Candidate Monte Carlo and Molecular Dynamics SimulationsNathan M Lim, Meghan Osato, Gregory L Warren, et al.
The Journal of Physical Chemistry. B|February 13, 2007
Comparison of charge models for fixed-charge force fields: small-molecule hydration free energies in explicit solventDavid L Mobley, Elise Dumont, John D Chodera, et al.
Journal of Computer-Aided Molecular Design|March 7, 2014
The SAMPL4 host-guest blind prediction challenge: an overviewHari S Muddana, Andrew T Fenley, David L Mobley, et al.
Structural Dynamics (Melville, N.Y.)|December 24, 2019
Liquid-like and rigid-body motions in molecular-dynamics simulations of a crystalline proteinDavid C Wych, James S Fraser, David L Mobley, et al.
Pageof 16