Development of a self-consistent force field for proteins and small molecules from the Open Force Field Initiative

Summary of progress on the development of a SMIRNOFF force field that models proteins and small molecules self-consistently from the Open Force Field Initiative. Includes a description of design goals and parametrization strategy and a presentation of force field performance on quantum chemical validation data, NMR scalar couplings for backbones of short unstructured peptides, and RMSD over 1 miccrosecond for the 56-residue protein GB3.
Funding from National Institutes of Health grant GM132386.