Improving force field accuracy by training against condensed-phase mixture properties

Boothroyd S, Madin OC, Mobley DL, Wang L-P, Chodera JD, and Shirts MR
Journal of Chemical Theory and Computation 18:3577, 2022 [DOI] [GitHub]

We use a new automated framework for physical property evaluation and fitting to show how molecular mechanics force fields can be systematically improved by fitting to condensed phase properties.

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

Simon Boothroyd, Lee-Ping Wang, David L. Mobley, John D. Chodera, and Michael R. Shirts

Preprint ahead of submission: [ChemRxiv]

We describe a new software framework for automated evaluation of physical properties for the benchmarking and optimization of small molecule force fields according to best practices.

Development and benchmarking of Open Force Field v1.0.0, the Parsley small molecule force field

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C Bannan, Trevor Gokey, Victoria T Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R Shirts, Michael Gilson, John D. Chodera, Christopher I Bayly, David Mobley, Lee-Ping Wang
Preprint ahead of publication: [chemRxiv] [force fields] [Open Force Field Initiative]

We present a new, modern small molecule force field for molecular design from the Open Force Field Initiative, a large industry-academic collaboration that focuses on open science, open data, and modern open source infrastructure.

Capturing non-local through-bond effects when fragmenting molecules for quantum chemical torsion scans

Chaya D. Stern, Christopher I. Bayly, Daniel G. A. Smith, Josh Fass, Lee-Ping Wang, David L. Mobley, and John D. Chodera
Preprint ahead of submission
[bioRxiv] [GitHub code] [GitHub data] [Metadata] [OSF]