Vijay S. Pande

CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field

Jumin Lee, Xi Cheng, Jason Swails et al. · Journal of Chemical Theory and Computation · 2015 · 4.3K citations · Full text

Natural Sciences, Biophysics, Chemistry +17

MoleculeNet: a benchmark for molecular machine learning

Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg et al. · Chemical Science · 2017 · 2.9K citations · Full text

Pharmacy, Bioinformatics, Computational Biology +14

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

Peter Eastman, Jason Swails, John D. Chodera et al. · PLoS Computational Biology · 2017 · 2.8K citations · Full text

Natural Sciences, High-performance Computing, Physics +14

MDTraj: A Modern Open Library for the Analysis of Molecular Dynamics Trajectories

Robert T. McGibbon, Kyle A. Beauchamp, Matthew P. Harrigan et al. · Biophysical Journal · 2015 · 2.6K citations · Full text

Natural Sciences, Chemistry, Computational Biophysics +9

Molecular graph convolutions: moving beyond fingerprints

Steven Kearnes, Kevin McCloskey, Marc Berndl et al. · Journal of Computer-Aided Molecular Design · 2016 · 1.7K citations · Full text

Natural Sciences, Physics, Combinatorial Chemistry +7