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Proton Transfer in Bulk Water by Full Adaptive QM/MM Method: Integration of Solute- and Solvent-Adaptive Approaches

preprint
revised on 14.07.2020 and posted on 15.07.2020 by Hiroshi Watanabe, Masayuki Yamada, Yohichi Suzuki
The quantum mechanical/molecular mechanical (QM/MM) method is a hybrid molecular simulation technique that makes local electronic structures of large systems accessible.
It has the strengths of accuracy found in the QM method as well as the strengths of small
computational costs found in the MM method. However, it is severe to directly apply the
QM/MM method to dynamics of solution systems, particularly to proton transfer. As explained in the Grotthuss mechanism, proton transfer is a structural interconversion between hydronium ion and solvent water molecules. Hence, when the QM/MM method is applied, an adaptive treatment, namely on-the-fly revisions on molecular definitions, is required for both the solute and solvent. Although there have been several solvent-adaptive methods proposed, a full adaptive framework, an approach that also takes into account of adaptation for solutes, still remains untapped. In this paper, we propose a new numerical expression for the coordinate of the excess proton and its control algorithm. Furthermore, we confirmed that this method can stably and accurately simulate proton transfer dynamics in bulk water.

Funding

JSPS Grant Number 20K03885

JSPS Grant Number 20H05518

JST PRESTO Grant number JPMJPR17GC.

the MEXT Quantum Leap Flagship Program Grant Number JPMXS0118067285.

History

Email Address of Submitting Author

hcwatanabe@keio.jp

Institution

Keio University

Country

Japan

ORCID For Submitting Author

0000-0003-4379-8633

Declaration of Conflict of Interest

No conflict of interest

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