Towards solvation simulations with a combined ab initio molecular dynamics and molecular mechanics approach

被引：23

作者：

Woo, TK

Blöchl, PE

Ziegler, T

机构：

[1] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada

[2] IBM Corp, Div Res, Zurich Res Lab, CH-8803 Ruschlikon, Switzerland

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2000年 / 506卷

关键词：

Car-Parrinello; ab initio molecular dynamics; combined quantum mechanics and molecular mechanics; solvation; projector augmented wave method;

D O I：

10.1016/S0166-1280(00)00424-3

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：

The combined quantum mechanics and molecular mechanics method has been implemented within the framework of the Projector Augmented Wave Car-Parrinello method for explicit solvent simulations. The approach has been evaluated for its ability to represent the 'true' intermolecular interaction potential and its ability to perform energy conserving dynamics. The combined QM/MM potential has been parameterized to reproduce 27 hydrogen bonded bimolecular interactions between a water molecule and a set of organic molecules calculated wholly at the density function theory level. For this training set, a root-mean-square deviation of 0.8 kcal/mol was achieved for the interaction energies that ranged from -0.3 to -29.3 kcal/mol. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：313 / 334

页数：22

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