Joseph W. Kaus

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

Edward Harder, Wolfgang Damm, Jon R. Maple et al. · Journal of Chemical Theory and Computation · 2015 · 3K citations

Drug Target, Drug Targeting, Drug-like Small Molecules +15

WESTPA: An Interoperable, Highly Scalable Software Package for Weighted Ensemble Simulation and Analysis

Matthew C. Zwier, Joshua L. Adelman, Joseph W. Kaus et al. · Journal of Chemical Theory and Computation · 2015 · 181 citations · Full text

Engineering, Molecular Biology, Simulation +33

Improving the Efficiency of Free Energy Calculations in the Amber Molecular Dynamics Package

Joseph W. Kaus, Levi T. Pierce, Ross C. Walker et al. · Journal of Chemical Theory and Computation · 2013 · 110 citations

How To Deal with Multiple Binding Poses in Alchemical Relative Protein–Ligand Binding Free Energy Calculations

Joseph W. Kaus, Edward Harder, Lin Teng et al. · Journal of Chemical Theory and Computation · 2015 · 75 citations · Full text

Free Energy Results, Engineering, Molecular Biology +21

Efficient Explicit-Solvent Molecular Dynamics Simulations of Molecular Association Kinetics: Methane/Methane, Na⁺/Cl⁻, Methane/Benzene, and K⁺/18-Crown-6 Ether

Matthew C. Zwier, Joseph W. Kaus, Lillian T. Chong · Journal of Chemical Theory and Computation · 2011 · 54 citations

Engineering, Molecular Biology, Computational Chemistry +19