Graph Nets for Partial Charge Prediction

17 Sep 2019Yuanqing WangJosh FassChaya D. SternKun LuoJohn 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. Current methods for calculating partial charges, however, are either slow and scale poorly with molecular size (quantum chemical methods) or unreliable (empirical methods)... (read more)

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