We’re very excited about the Open Force Field Initiative, a new effort to help build better force fields and improve the infrastructure for developing them. And we’re especially excited that a pharmaceutical industry consortium has come together to help fund and guide this work. Check out our announcement for more details!
Guilherme Duarte Ramos Matos, David L. Mobley
Caitlin C. Bannan, David L. Mobley, A. Geoffrey Skillman
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Here, we focus on testing and improving force fields for molecular modeling, which see widespread use in diverse areas of computational chemistry and biomolecular simulation. [More…]
Check out these slides on Caitlin Bannan’s SAMPL6 blind challenge entry on pKa prediction! She spent her summer doing an internship at OpenEye building a machine learning model for pKa prediction, and entered it in the recent SAMPL6 blind prediction challenge. She just spoke today at the OpenEye CUP meeting in Santa Fe on the results, and these are her slides. [More…]