The number-adaptive multiscale QM/MM molecular dynamics simulation: Application to liquid water

被引：48

作者：

Takenaka, Norio ^{[1
,2
]}

Kitamura, Yukichi ^{[1
]}

Koyano, Yoshiyuki ^{[1
,2
]}

Nagaoka, Masataka ^{[1
,2
]}

机构：

[1] Nagoya Univ, Grad Sch Informat Sci, Chikusa Ku, Nagoya, Aichi 4648601, Japan

[2] JST CREST, Chiyoda Ku, Tokyo 1020075, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 524卷

基金：

日本科学技术振兴机构;

关键词：

LENNARD-JONES PARAMETERS; MECHANICAL METHOD; ONIOM-XS; MODEL;

D O I：

10.1016/j.cplett.2011.12.053

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new treatment is proposed for application to a solute-solvent system of adaptive multiscale QM/MM-MD method that enables the solvent molecules to flow across the boundary between the QM and MM regions by introducing the transition (T) one. In contrast to previous treatments, we define both the QM and T regions by using a number of solvent molecules around the solute, instead of the distance from it. For demonstration, we have applied it to pure water; it has shown that the present method can work effectively with a shorter computation time linearly-scaled by the number of QM calculations. (C) 2011 Elsevier B. V. All rights reserved.

引用

页码：56 / 61

页数：6

共 50 条

[1] QM/MM simulation of liquid water with an adaptive quantum region
Bernstein, Noam
Varnai, Csilla
Solt, Ivan
Winfield, Steven A.
Payne, Mike C.
Simon, Istvan
Fuxreiter, Monika
Csanyi, Gabor
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (02) : 646 - 656
[2] Application of Adaptive QM/MM Methods to Molecular Dynamics Simulations of Aqueous Systems
Park, Kyoyeon
Goetz, Andreas W.
Walker, Ross C.
Paesani, Francesco
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2012, 8 (08) : 2868 - 2877
[3] Steered molecular dynamics with adaptive partitioning QM/MM
Pezeshki, Soroosh
Lin, Hai
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 242
[4] Water interaction with glycine betaine: A hybrid QM/MM molecular dynamics simulation
Sironi, M
Fornili, A
Fornili, SL
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (06) : 1081 - 1085
[5] Gold(I) in liquid ammonia: Ab initio QM/MM molecular dynamics simulation
Armunanto, R
Schwenk, CF
Rode, BM
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2004, 126 (32) : 9934 - 9935
[6] Gold(I) in liquid ammonia: Ab initio QM/MM molecular dynamics simulation
1600, American Chemical Society, Columbus, United States (126):
[7] Merits of adaptive multiscale QM/MM approaches
Goetz, Andreas W.
Walker, Ross C.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
[8] Advancements in adaptive multiscale QM/MM approaches
Walker, Ross
Goetz, Andreas
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252
[9] Adaptive solvent QM/MM molecular dynamics simulations with AMBER
Goetz, Andreas W.
Bulo, Rosa E.
Walker, Ross C.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241
[10] A QM/MM Derived Polarizable Water Model for Molecular Simulation
Visscher, Koen M.
Swope, William C.
Geerke, Daan P.
MOLECULES, 2018, 23 (12):

← 1 2 3 4 5 →