Recent progress in adaptive-partitioning QM/MM methods for born-oppenheimer molecular dynamics

Abstract

Molecular dynamics simulations based on adaptive QM/MM methods feature on-the-fly reclassifications of atoms and molecular groups as either QM or MM without causing abrupt changes in the trajectory propagations, thus allowing QM subsystems to automatically change over time. Such treatments are not possible in the framework of conventional QM/MM, where the QM and MM partitions are predetermined and immutable throughout the simulation. The present contribution reviews the recent progress in the adaptive QM/MM algorithms developed by ourselves and our collaborators, namely the family of adaptive-partitioning (AP) schemes. Initially developed for the studies of solvated ions and molecules, AP methods have been extended to model large molecules, such as biopolymers, to monitor the exchange of solvent molecules between a protein active site and the bulk solvent, and to describe proton hopping in water via the Grotthuss mechanism.