Adrián E. Roitberg

Comparison of multiple Amber force fields and development of improved protein backbone parameters

Viktor Horn̆ák, Robert Abel, Asim Okur et al. · Proteins Structure Function and Bioinformatics · 2006 · 7K citations · Full text

<i>MMPBSA.py</i>: An Efficient Program for End-State Free Energy Calculations

Bill R. Miller, T. Dwight McGee, Jason Swails et al. · Journal of Chemical Theory and Computation · 2012 · 4.3K citations

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

Justin S. Smith, Olexandr Isayev, Adrián E. Roitberg · Chemical Science · 2017 · 2K citations · Full text

AmberTools

David A. Case, Hasan Metin Aktulga, Kellon Belfon et al. · Journal of Chemical Information and Modeling · 2023 · 1.5K citations · Full text

Molecular Diversity, Engineering, Newer Features +11

Long-Time-Step Molecular Dynamics through Hydrogen Mass Repartitioning

Chad W. Hopkins, Scott Le Grand, Ross C. Walker et al. · Journal of Chemical Theory and Computation · 2015 · 1.4K citations

Hydrogen Mass Repartitioning, Engineering, Protein Assembly +16