Continuum solvation of large molecules described by QM/MM: a semi-iterative implementation of the PCM/EFP interface

被引：89

作者：

Li, H

Pomelli, CS

Jensen, JH ^{[1
]}

机构：

[1] Univ Iowa, Dept Chem, Iowa City, IA 52242 USA

[2] Univ Pisa, Dipartimento Chim Ind, I-56126 Pisa, Italy

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2003年 / 109卷 / 02期

关键词：

continuum solvation; quantum mechanics/molecular mechanics; polarized continuum model; protein;

D O I：

10.1007/s00214-002-0427-x

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 direct inversion of the iterative subspace (DIIS) solution to the iterative integral equation formalism polarized continuum model (IEF-PCM, 2001 Theor. Chem. Acc. 105:1186) is applied to the effective fragment potential IEF-PCM interface (2002 J Chem Phys 116:5023). Compared to a direct matrix-inversion solution, the DIIS-PCM is up to an order of magnitude more efficient both in computing time and memory requirements for large systems. Multipole treatments of long-range electrostatic interactions further reduce the computing time by up to 50%. All the CPU intensive computations are parallelized. The data presented in this paper demonstrate that use of the iterative IEF-PCM is an efficient way to model bulk solvation of large biomolecules described by QM/MM.

引用

页码：71 / 84

页数：14

共 42 条

[1] Quantum dynamics of hydride transfer in enzyme catalysis [J].