Simulating Post-Translationally Modified Proteins with OpenFF Rosemary
Several peptides using post-translational modifications (PTMs) and non-canonical amino acids (NCAAs) have recently become important therapeutics, and the simulation of these systems has long been challenging. The upcoming OpenFF Rosemary combines protein and drug-like small molecule parameters into a single force field that uses direct chemical perception to apply parameters to these complex systems without atom typing. This workshop quickly introduces the OpenFF stack, and then demonstrates several exemplary applications of our software such as the parametrization of a non-canonical peptide.
This workshop will be presented twice, first in March for the Americas and Europe, and second in April for Asia, Oceania, and Western Europe. For exact times, see 2026 OpenFF Workshops