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

共 66 条

[1] Adjusted connection atoms for combined quantum mechanical and molecular mechanical methods [J].

Antes, I ;

Thiel, W .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (46) :9290-9295

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons [J].

Bernard, Yves A. ;

Dulak, Marcin ;

Kaminski, Jakub W. ;

Wesolowski, Tomasz A. .

JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 2008, 41 (05)

[4] A new algorithm for molecular fragmentation in quantum chemical calculations [J].

Bettens, Ryan P. A. ;

Lee, Adrian M. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2006, 110 (28) :8777-8785

[5] NMR solvent shifts of acetonitrile from frozen density embedding calculations [J].

Bulo, Rosa E. ;

Jacob, Christoph R. ;

Visscher, Lucas .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (12) :2640-2647

[6] Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation [J].

Casida, ME ;

Wesolowski, TA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2004, 96 (06) :577-588

[7] Correlation energies for some two- and four-electron systems along the adiabatic connection in density functional theory [J].

Colonna, F ;

Savin, A .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (06) :2828-2835

[8] SELF-CONSISTENTLY DETERMINED PROPERTIES OF SOLIDS WITHOUT BAND-STRUCTURE CALCULATIONS [J].

CORTONA, P .

PHYSICAL REVIEW B, 1991, 44 (16) :8454-8458

[9]

Cramer CJ., 2002, ESSENTIALS COMPUTATI

[10] Extending the power of quantum chemistry to large systems with the fragment molecular orbital method [J].

Fedorov, Dmitri G. ;

Kitaura, Kazuo .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (30) :6904-6914

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