NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics.
Raimondas GalvelisAlejandro Varela-RialStefan DoerrRoberto FinoPeter K. EastmanThomas E. MarklandJohn D. ChoderaGianni De FabritiisPublished in: J. Chem. Inf. Model. (2023)