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Edward Harder

Showing results (11-20 of 21) with videos related to

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Journal of Chemical Theory and Computation|July 26, 2011
A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge modelsTroy W Whitfield, Sameer Varma, Edward Harder, et al.
Journal of Chemical Theory and Computation|June 19, 2015
How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculationsJoseph W Kaus, Edward Harder, Teng Lin, et al.
The Journal of Physical Chemistry. B|July 12, 2013
A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipidsJanamejaya Chowdhary, Edward Harder, Pedro E M Lopes, et al.
Journal of Chemical Information and Modeling|June 12, 2014
Docking covalent inhibitors: a parameter free approach to pose prediction and scoringKai Zhu, Kenneth W Borrelli, Jeremy R Greenwood, et al.
Scientific Reports|December 21, 2017
High Energy Density in Azobenzene-based Materials for Photo-Thermal Batteries via Controlled Polymer Architecture and Polymer-Solvent InteractionsSeung Pyo Jeong, Lawrence A Renna, Connor J Boyle, et al.
Journal of Chemical Theory and Computation|March 20, 2010
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force FieldHaibo Yu, Troy W Whitfield, Edward Harder, et al.
Journal of Chemical Theory and Computation|December 3, 2015
Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude OscillatorEdward Harder, Victor M Anisimov, Igor V Vorobyov, et al.
Journal of Chemical Information and Modeling|August 20, 2019
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding KineticsHaoyu S Yu, Cen Gao, Dmitry Lupyan, et al.
Journal of Chemical Information and Modeling|January 30, 2025
Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting LigandsAra M Abramyan, Anna Bochicchio, Chuanjie Wu, et al.
Journal of Chemical Theory and Computation|November 20, 2015
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and ProteinsEdward Harder, Wolfgang Damm, Jon Maple, et al.
Pageof 3

Showing results (11-20 of 21) with videos related to

Sort By:
Pageof 3
Journal of Chemical Theory and Computation|July 26, 2011
A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge modelsTroy W Whitfield, Sameer Varma, Edward Harder, et al.
Journal of Chemical Theory and Computation|June 19, 2015
How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculationsJoseph W Kaus, Edward Harder, Teng Lin, et al.
The Journal of Physical Chemistry. B|July 12, 2013
A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipidsJanamejaya Chowdhary, Edward Harder, Pedro E M Lopes, et al.
Journal of Chemical Information and Modeling|June 12, 2014
Docking covalent inhibitors: a parameter free approach to pose prediction and scoringKai Zhu, Kenneth W Borrelli, Jeremy R Greenwood, et al.
Scientific Reports|December 21, 2017
High Energy Density in Azobenzene-based Materials for Photo-Thermal Batteries via Controlled Polymer Architecture and Polymer-Solvent InteractionsSeung Pyo Jeong, Lawrence A Renna, Connor J Boyle, et al.
Journal of Chemical Theory and Computation|March 20, 2010
Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force FieldHaibo Yu, Troy W Whitfield, Edward Harder, et al.
Journal of Chemical Theory and Computation|December 3, 2015
Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude OscillatorEdward Harder, Victor M Anisimov, Igor V Vorobyov, et al.
Journal of Chemical Information and Modeling|August 20, 2019
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding KineticsHaoyu S Yu, Cen Gao, Dmitry Lupyan, et al.
Journal of Chemical Information and Modeling|January 30, 2025
Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting LigandsAra M Abramyan, Anna Bochicchio, Chuanjie Wu, et al.
Journal of Chemical Theory and Computation|November 20, 2015
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and ProteinsEdward Harder, Wolfgang Damm, Jon Maple, et al.
Pageof 3