Dynamics Simulation of Solution System Based on Quantum/Classical Hybrid Model―Toward Incorporation of Quantum Chemical Effect of Solvation

Abstract

A hybrid molecular model QM/MM can make local electronic structures of gigantic systems accessible by drastically reducing computational cost, compared to quantum mechanical model. Although QM/MM has high affinity with static simulation, when it comes to dynamics simulation of solution system, it faces severe limitations due to solvation diffusion. To avoid the problem, adaptive treatment of solvent molecules has been required, where molecular definitions of solvent molecules are revised between quantum and classical models on-the-fly during simulations according to the distance from a solute molecule. To this end, we propose new adaptive QM/MM method, size-consistent multi-partitioning (SCMP) method. Here, we briefly introduce the basic concept of the SCMP method and demonstrate the performance discussing importance of quantum chemical effect in solvation.