Authors
Lily Wang, Open Molecular Software Foundation
The Open Force Field (OpenFF) Initiative employs data-driven methodologies to develop novel molecular dynamics (MD) force fields. The initiative has released two generations of small-molecule force fields and is currently expanding to include biopolymers. But in addition, as an industry-academic collaboration, we work to ensure that the force fields are easily accessible and applicable and useable for high-throughput and workflows. In this talk, we highlight our recent initiatives to facilitate the construction and application of our force field to manage parameter assignment of these often macromolecular systems. Three ecosystem improvements will be discussed: 1) OpenFF-Pablo enhances our capability to handle variations of PDB files, providing a straightforward pathway for the assignment of force field parameters to proteins with post-translational modifications and covalently bound ligands. 2) OpenFF has also implemented graph convolutional networks for charge assignment, ensuring reproducible charge assignment that is independent of platform or molecular conformation, of particular interest to polymers building. The enhancements in our charge assignment and recent advancements in improving our valence parameters are expected to address these concerns. 3) Storing, manipulating, and converting molecular mechanics data has been significantly improved with OpenFF-Interchange. The combination of these advancements enhances model accuracy for biological systems and facilitates the integration of the diverse tools produced by the associated community. The advancements made in our force fields and infrastructure are freely available as community resources to promote efficiency, reproducibility, and accuracy in biomolecular and pharmaceutical research endeavors.
