A subsystem density-functional theory approach for the quantum chemical treatment of proteins

被引：88

作者：

Jacob, Christoph R. ^{[1
]}

Visscher, Lucas ^{[1
]}

机构：

[1] Vrije Univ Amsterdam, Fac Sci, Dept Theoret Chem, NL-1081 HV Amsterdam, Netherlands

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 15期

关键词：

D O I：

10.1063/1.2906128

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：

We present an extension of the frozen-density embedding (FDE) scheme within density-functional theory [T. A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] that can be applied to subsystems connected by covalent bonds, as well as a practical implementation of such an extended FDE scheme. We show how the proposed scheme can be employed for quantum chemical calculations of proteins by treating each constituting amino acid as a separate subsystem. To assess the accuracy of the extended FDE scheme, we present calculations for several dipeptides and for the protein ubiquitin. (C) 2008 American Institute of Physics.

引用

页数：11

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