Edward Harder
Edward Harder
Verified email at schrodinger.com
Title
Cited by
Cited by
Year
OPLS3: a force field providing broad coverage of drug-like small molecules and proteins
E Harder, W Damm, J Maple, C Wu, M Reboul, JY Xiang, L Wang, ...
Journal of chemical theory and computation 12 (1), 281-296, 2016
13592016
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
AD Bochevarov, E Harder, TF Hughes, JR Greenwood, DA Braden, ...
International Journal of Quantum Chemistry 113 (18), 2110-2142, 2013
10152013
Accurate and reliable prediction of relative ligand binding potency in prospective drug discovery by way of a modern free-energy calculation protocol and force field
L Wang, Y Wu, Y Deng, B Kim, L Pierce, G Krilov, D Lupyan, S Robinson, ...
Journal of the American Chemical Society 137 (7), 2695-2703, 2015
6212015
A polarizable model of water for molecular dynamics simulations of biomolecules
G Lamoureux, E Harder, IV Vorobyov, B Roux, AD MacKerell Jr
Chemical Physics Letters 418 (1-3), 245-249, 2006
5212006
Simulating monovalent and divalent ions in aqueous solution using a Drude polarizable force field
H Yu, TW Whitfield, E Harder, G Lamoureux, I Vorobyov, VM Anisimov, ...
Journal of chemical theory and computation 6 (3), 774-786, 2010
3572010
On the calculation of diffusion coefficients in confined fluids and interfaces with an application to the liquid− vapor interface of water
P Liu, E Harder, BJ Berne
The Journal of Physical Chemistry B 108 (21), 6595-6602, 2004
3022004
Docking covalent inhibitors: a parameter free approach to pose prediction and scoring
K Zhu, KW Borrelli, JR Greenwood, T Day, R Abel, RS Farid, E Harder
Journal of chemical information and modeling 54 (7), 1932-1940, 2014
1832014
OPLS3e: Extending force field coverage for drug-like small molecules
K Roos, C Wu, W Damm, M Reboul, JM Stevenson, C Lu, MK Dahlgren, ...
Journal of chemical theory and computation 15 (3), 1863-1874, 2019
1792019
Improving the prediction of absolute solvation free energies using the next generation OPLS force field
D Shivakumar, E Harder, W Damm, RA Friesner, W Sherman
Journal of chemical theory and computation 8 (8), 2553-2558, 2012
1502012
Atomic level anisotropy in the electrostatic modeling of lone pairs for a polarizable force field based on the classical Drude oscillator
E Harder, VM Anisimov, IV Vorobyov, PEM Lopes, SY Noskov, ...
Journal of chemical theory and computation 2 (6), 1587-1597, 2006
1472006
Efficient multiple time step method for use with Ewald and particle mesh Ewald for large biomolecular systems
R Zhou, E Harder, H Xu, BJ Berne
The Journal of chemical physics 115 (5), 2348-2358, 2001
1322001
Understanding the dielectric properties of liquid amides from a polarizable force field
E Harder, VM Anisimov, T Whitfield, AD MacKerell, B Roux
The journal of physical chemistry B 112 (11), 3509-3521, 2008
1312008
A polarizable force field of dipalmitoylphosphatidylcholine based on the classical drude model for molecular dynamics simulations of lipids
J Chowdhary, E Harder, PEM Lopes, L Huang, AD MacKerell Jr, B Roux
The Journal of Physical Chemistry B 117 (31), 9142-9160, 2013
1292013
Hydrogen-bond dynamics in the air− water interface
P Liu, E Harder, BJ Berne
The Journal of Physical Chemistry B 109 (7), 2949-2955, 2005
1272005
Advancing drug discovery through enhanced free energy calculations
R Abel, L Wang, ED Harder, BJ Berne, RA Friesner
Accounts of chemical research 50 (7), 1625-1632, 2017
1142017
Molecular dynamics study of a polymeric reverse osmosis membrane
E Harder, DE Walters, YD Bodnar, RS Faibish, B Roux
The Journal of Physical Chemistry B 113 (30), 10177-10182, 2009
1142009
Many-body polarization effects and the membrane dipole potential
E Harder, AD MacKerell Jr, B Roux
Journal of the American Chemical Society 131 (8), 2760-2761, 2009
992009
On the origin of the electrostatic potential difference at a liquid-vacuum interface
E Harder, B Roux
The Journal of chemical physics 129 (23), 12B613, 2008
982008
Theoretical Study of Aqueous Solvation of K+ Comparing ab Initio, Polarizable, and Fixed-Charge Models
TW Whitfield, S Varma, E Harder, G Lamoureux, SB Rempe, B Roux
Journal of chemical theory and computation 3 (6), 2068-2082, 2007
972007
Theoretical Study of Aqueous Solvation of K+ Comparing ab Initio, Polarizable, and Fixed-Charge Models
TW Whitfield, S Varma, E Harder, G Lamoureux, SB Rempe, B Roux
Journal of chemical theory and computation 3 (6), 2068-2082, 2007
972007
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