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David L Mobley

Showing results (71-80 of 153) with videos related to

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Journal of the American Chemical Society|March 6, 2019
Biomolecular Solvation Structure Revealed by Molecular Dynamics SimulationsMichael E Wall, Gaetano Calabró, Christopher I Bayly, et al.
Journal of Chemical Theory and Computation|May 4, 2022
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular SimulationSimon Boothroyd, Lee-Ping Wang, David L Mobley, et al.
Journal of Computer-Aided Molecular Design|December 27, 2011
Alchemical prediction of hydration free energies for SAMPLDavid L Mobley, Shaui Liu, David S Cerutti, et al.
Journal of Chemical Theory and Computation|January 24, 2023
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte CarloOliver J Melling, Marley L Samways, Yunhui Ge, et al.
Digital Discovery|November 28, 2023
A transferable double exponential potential for condensed phase simulations of small moleculesJoshua T Horton, Simon Boothroyd, Pavan Kumar Behara, et al.
Journal of Chemical Information and Modeling|June 19, 2024
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity PredictionsDavid F Hahn, Vytautas Gapsys, Bert L de Groot, et al.
Journal of Chemical Theory and Computation|November 19, 2015
Correction to Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic SimulationsDavid L Mobley, Christopher I Bayly, Matthew D Cooper, et al.
Journal of Chemical Theory and Computation|February 13, 2010
Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulationsDavid L Mobley, Christopher I Bayly, Matthew D Cooper, et al.
Biophysical Journal|September 26, 2003
Simulations of oligomeric intermediates in prion diseasesDavid L Mobley, Daniel L Cox, Rajiv R P Singh, et al.
The Journal of Physical Chemistry. B|February 7, 2008
Charge asymmetries in hydration of polar solutesDavid L Mobley, Janene R Baker, Alan E Barber, et al.
Pageof 16

Showing results (71-80 of 153) with videos related to

Sort By:
Pageof 16
Journal of the American Chemical Society|March 6, 2019
Biomolecular Solvation Structure Revealed by Molecular Dynamics SimulationsMichael E Wall, Gaetano Calabró, Christopher I Bayly, et al.
Journal of Chemical Theory and Computation|May 4, 2022
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular SimulationSimon Boothroyd, Lee-Ping Wang, David L Mobley, et al.
Journal of Computer-Aided Molecular Design|December 27, 2011
Alchemical prediction of hydration free energies for SAMPLDavid L Mobley, Shaui Liu, David S Cerutti, et al.
Journal of Chemical Theory and Computation|January 24, 2023
Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte CarloOliver J Melling, Marley L Samways, Yunhui Ge, et al.
Digital Discovery|November 28, 2023
A transferable double exponential potential for condensed phase simulations of small moleculesJoshua T Horton, Simon Boothroyd, Pavan Kumar Behara, et al.
Journal of Chemical Information and Modeling|June 19, 2024
Current State of Open Source Force Fields in Protein-Ligand Binding Affinity PredictionsDavid F Hahn, Vytautas Gapsys, Bert L de Groot, et al.
Journal of Chemical Theory and Computation|November 19, 2015
Correction to Small Molecule Hydration Free Energies in Explicit Solvent: An Extensive Test of Fixed-Charge Atomistic SimulationsDavid L Mobley, Christopher I Bayly, Matthew D Cooper, et al.
Journal of Chemical Theory and Computation|February 13, 2010
Small molecule hydration free energies in explicit solvent: An extensive test of fixed-charge atomistic simulationsDavid L Mobley, Christopher I Bayly, Matthew D Cooper, et al.
Biophysical Journal|September 26, 2003
Simulations of oligomeric intermediates in prion diseasesDavid L Mobley, Daniel L Cox, Rajiv R P Singh, et al.
The Journal of Physical Chemistry. B|February 7, 2008
Charge asymmetries in hydration of polar solutesDavid L Mobley, Janene R Baker, Alan E Barber, et al.
Pageof 16