David Dotson

MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations

Richard Gowers, Max Linke, Jonathan Barnoud et al. · Proceedings of the Python in Science Conferences · 2016 · 2K citations · Full text

A two-domain elevator mechanism for sodium/proton antiport

Chiara Lee, Hae Joo Kang, Christoph von Ballmoos et al. · Nature · 2013 · 256 citations · Full text

Two-domain Elevator Mechanism, Ion Exchange, Biochemistry +2

Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin et al. · Journal of Chemical Theory and Computation · 2023 · 165 citations · Full text

Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors

Melissa L. Boby, D. Fearon, Matteo P. Ferla et al. · Science · 2023 · 158 citations · Full text

SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials

Peter Eastman, Pavan Kumar Behara, David Dotson et al. · Scientific Data · 2023 · 137 citations · Full text