Simon Boothroyd

Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation.

John Chodera, Michael Shirts, Lee-Ping Wang, 2021, Journal of chemical theory and computation.

physical_validation: A Python package to assess the physical validity of molecular simulation results

Michael R. Shirts, Pascal T. Merz, Simon Boothroyd, 2022, J. Open Source Softw..

Bayesian-Inference-Driven Model Parametrization and Model Selection for 2CLJQ Fluid Models

United Kingdom, John D. Chodera, Boulder, 2021, J. Chem. Inf. Model..