| 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 | 2880 | 2016 |
| 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 | 1740 | 2013 |
| 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 | 1149 | 2015 |
| 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 | 900 | 2019 |
| OPLS4: Improving force field accuracy on challenging regimes of chemical space C Lu, C Wu, D Ghoreishi, W Chen, L Wang, W Damm, GA Ross, ... Journal of chemical theory and computation 17 (7), 4291-4300, 2021 | 802 | 2021 |
| 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 | 708 | 2006 |
| 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 | 476 | 2010 |
| 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 | 437 | 2004 |
| 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 | 399 | 2014 |
| 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 | 299 | 2012 |
| 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 | 274 | 2017 |
| 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 | 183 | 2013 |
| 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 | 176 | 2006 |
| 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 | 167 | 2009 |
| 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 | 158 | 2005 |
| 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 | 158 | 2001 |
| 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 | 150 | 2008 |
| Predicting binding affinities for GPCR ligands using free-energy perturbation EB Lenselink, J Louvel, AF Forti, JPD van Veldhoven, H de Vries, ... ACS omega 1 (2), 293-304, 2016 | 127 | 2016 |
| On the origin of the electrostatic potential difference at a liquid-vacuum interface E Harder, B Roux The Journal of chemical physics 129 (23), 2008 | 117 | 2008 |
| 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 | 115 | 2009 |
