Simon Boothroyd

According to our database, Simon Boothroyd authored at least 3 papers in 2022.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2022

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

Pascal T. Merz, Wei-Tse Hsu, Matt W. Thompson, Simon Boothroyd, Chris C. Walker, Michael R. Shirts

J. Open Source Softw., 2022

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

Owen Madin, Simon Boothroyd, Richard A. Messerly, Josh Fass, John D. Chodera, Michael R. Shirts

J. Chem. Inf. Model., 2022

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale.

Joshua T. Horton, Simon Boothroyd, Jeffrey Wagner, Joshua A. Mitchell, Trevor Gokey, David L. Dotson, Pavan Kumar Behara, Venkata Krishnan Ramaswamy, Mark Mackey, John D. Chodera, Jamshed Anwar, David L. Mobley, Daniel J. Cole

J. Chem. Inf. Model., 2022