End-to-End Differentiable Molecular Mechanics Force Field Construction

3 code implementations • 2 Oct 2020 • Yuanqing Wang, Josh Fass, Benjamin Kaminow, John E. Herr, Dominic Rufa, Ivy Zhang, Iván Pulido, Mike Henry, John D. Chodera

Trained with arbitrary loss functions, it can construct entirely new force fields self-consistently applicable to both biopolymers and small molecules directly from quantum chemical calculations, with superior fidelity than traditional atom or parameter typing schemes.

Drug Discovery

Graph Nets for Partial Charge Prediction

1 code implementation • 17 Sep 2019 • Yuanqing Wang, Josh Fass, Chaya D. Stern, Kun Luo, John Chodera

Atomic partial charges are crucial parameters for Molecular Dynamics (MD) simulations, molecular mechanics calculations, and virtual screening, as they determine the electrostatic contributions to interaction energies.