Quantitative Analysis of QM/MM Boundary Artifacts and Correction in Adaptive QM/MM Simulations

Watanabe, HC; Cui, Q

Watanabe, HC (reprint author), Keio Univ, Quantum Comp Ctr, Kohoku Ku, 3-14-1 Hiyoshi, Yokohama, Kanagawa 2238522, Japan.; Watanabe, HC (reprint author), Japan Sci & Technol Agcy, PRESTO, 4-18 Honcho, Kawaguchi, Saitama 3320012, Japan.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019; 15 (7): 3917

Abstract

A quantum chemical treatment of solvation effects using the standard quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulations is......

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