Daniel R. Roe

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

Daniel R. Roe, Thomas E. Cheatham · Journal of Chemical Theory and Computation · 2013 · 7.6K citations

Natural Sciences, Biophysics, Chemistry +16

AmberTools

David A. Case, Hasan Metin Aktulga, Kellon Belfon et al. · Journal of Chemical Information and Modeling · 2023 · 1.9K citations · Full text

Natural Sciences, Bioinformatics, Biophysics +15

Improved Generalized Born Solvent Model Parameters for Protein Simulations

Thi Hong Hai Nguyen, Daniel R. Roe, Carlos Simmerling · Journal of Chemical Theory and Computation · 2013 · 584 citations

Natural Sciences, Biophysics, Computational Biophysics +16

Best Practices for Computing Transport Properties 1. Self-Diffusivity and Viscosity from Equilibrium Molecular Dynamics [Article v1.0]

Edward J. Maginn, Richard A. Messerly, Daniel J. Carlson et al. · Living Journal of Computational Molecular Science · 2018 · 294 citations · Full text

Natural Sciences, Chemistry, Physics +17

Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber

Tyler Luchko, Sergey Gusarov, Daniel R. Roe et al. · Journal of Chemical Theory and Computation · 2010 · 262 citations · Full text

Natural Sciences, Biophysics, Chemistry +17