Showing results (1-10 of 232) with videos related to
Sort By:
Pageof 24
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.The Journal of Physical Chemistry. B|August 1, 2024
Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force FieldsPavan Kumar Behara, Hyesu Jang, Joshua T Horton, et al.Journal of Chemical Theory and Computation|November 26, 2025
A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic MoleculesCharlie Adams, Joshua T Horton, Lily Wang, et al.Journal of Chemical Information and Modeling|November 9, 2022
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at ScaleJoshua T Horton, Simon Boothroyd, Jeffrey Wagner, et al.Journal of Chemical Theory and Computation|April 21, 2026
Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge ModelLily Wang, Irfan Alibay, Pavan Kumar Behara, et al.Journal of Chemical Theory and Computation|May 11, 2023
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force FieldSimon Boothroyd, Pavan Kumar Behara, Owen C Madin, et al.The Journal of Physical Chemistry. B|July 11, 2024
The Open Force Field Initiative: Open Software and Open Science for Molecular ModelingLily Wang, Pavan Kumar Behara, Matthew W Thompson, et al.Physical Chemistry Chemical Physics : PCCP|November 1, 2019
Electron transfer in extended systems: characterization by periodic density functional theory including the electronic couplingPavan Kumar Behara, Michel DupuisChemical Communications (Cambridge, England)|December 19, 2019
Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force fieldJoshua T Horton, Alice E A Allen, Daniel J ColePhysical Chemistry Chemical Physics : PCCP|July 6, 2022
Exploration and validation of force field design protocols through QM-to-MM mappingChris Ringrose, Joshua T Horton, Lee-Ping Wang, et al.Pageof 24