Edward Harder

发表

Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space pdf

Robert Abel, Yutong Zhao, James M. Stevenson, 2019, ArXiv.

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules.

Robert Abel, Lingle Wang, Richard A. Friesner, 2019, Journal of chemical theory and computation.

Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator

Alexander D. MacKerell, Benoît Roux, Fang-Yu Lin, 2018, J. Chem. Inf. Model..

Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring

Kai Zhu, Robert Abel, Ramy Farid, 2014, J. Chem. Inf. Model..

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field.

Alexander D. MacKerell, Benoît Roux, Guillaume Lamoureux, 2010, Journal of chemical theory and computation.

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

Jing Zhang, Mathew D. Halls, Thomas F. Hughes, 2013 .

Atomic Level Anisotropy in the Electrostatic Modeling of Lone Pairs for a Polarizable Force Field Based on the Classical Drude Oscillator.

Benoît Roux, Edward Harder, Alexander D MacKerell, 2006, Journal of chemical theory and computation.

Computer simulations of water flux and salt permeability of the reverse osmosis FT-30 aromatic polyamide membrane

Benoît Roux, Yun Luo, Edward Harder, 2011 .

Structure and dynamics of the solvation of bovine pancreatic trypsin inhibitor in explicit water: a comparative study of the effects of solvent and protein polarizability.

Richard A Friesner, Byungchan Kim, Edward Harder, 2005, The journal of physical chemistry. B.

On the Calculation of Diffusion Coefficients in Confined Fluids and Interfaces with an Application to the Liquid-Vapor Interface of Water †

Edward Harder, Edward D Harder, Pu Liu, 2003 .

Efficient Simulation Method for Polarizable Protein Force Fields: Application to the Simulation of BPTI in Liquid Water.

Richard A Friesner, Byungchan Kim, Edward Harder, 2005, Journal of chemical theory and computation.

Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field.

Woody Sherman, Richard A Friesner, Wolfgang Damm, 2012, Journal of chemical theory and computation.

Understanding the dielectric properties of liquid amides from a polarizable force field.

Alexander D. MacKerell, Benoît Roux, Edward Harder, 2008, The journal of physical chemistry. B.

Molecular dynamics study of a polymeric reverse osmosis membrane.

Benoît Roux, Edward Harder, Edward D Harder, 2009, The journal of physical chemistry. B.

A polarizable force field of dipalmitoylphosphatidylcholine based on the classical Drude model for molecular dynamics simulations of lipids.

Benoît Roux, Edward Harder, Alexander D MacKerell, 2013, The journal of physical chemistry. B.

Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation

Woody Sherman, Adriaan P. IJzerman, Robert Abel, 2016, ACS omega.