New Publication on Our New Protein Force Field ff19SB

After several years of work, we are excited to announce our new protein force field ff19SB. Our lab’s prior protein force fields are the most commonly used models in Amber and are also widely implemented in other programs. Our ff99SB model has been cited nearly 5,000 times. Ours follow up ff14SB has been cited nearly 1,500 times. Despite this wide use, we show that the protein backbone treatment in these force fields is the limiting factor in accuracy for many simulations, and the models are unable to reproduce differences in key properties such as changes to backbone conformational preferences among different amino acids. In the updated model ff19SB, we have significantly improved the backbone profiles for all 20 amino acids. We hope that our new ff19SB model will see wide use and have a favorable impact in the community.

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution. Chuan Tian, Koushik Kasavajhala, Kellon A. A. Belfon, Lauren Raguette, He Huang, Angela N. Migues, John Bickel, Yuzhang Wang, Jorge Pincay, Qin Wu, and Carlos Simmerling. Journal of Chemical Theory and Computation 2020 16 (1), 528-552