(637j) Development and Benchmarking of Small Molecule Force Fields in the Open Force Field Initiative

The Open Force Field Initiative (OpenFF) is academic/industrial collaboration focused on the development of 1) extensible, open source toolkits for constructing, applying, and evaluating force fields; 2) the curation of public datasets necessary to build high-accuracy biomolecular force fields; and 3) the generation of improved molecular force fields for biomolecular and other soft matter applications. In this talk, I will discuss recent efforts by OpenFF to provide automated optimization and benchmarking of small molecule force fields using both extensive quantum mechanical data and substantial condensed phase properties. I will describe the recent generations of general organic molecule force fields developed by OpenFF and their performance on large-scale benchmarks developed in cooperation with pharmaceutical industrial partners, including protein-ligand binding free energies. I will also talk about current efforts to capture greater physical detail including new charging schemes, data-based choices of interaction types, and incorporation of Wiberg bond order information to capture conjugated bond behavior without expansion of duplicative atom types. I will also discuss the tools we have developed for easily parameterizing molecules with Open FF tools and using them across a range of simulation platforms as well as how the framework is being applied in a fully transferable way to biopolymers.