Fragment molecular orbital calculation using the RI-MP2 method

被引：71

作者：

Ishikawa, Takeshi

Kuwata, Kazuo ^{[1
]}

机构：

[1] Gifu Univ, Div Prion Res, Ctr Emerging Infect Dis, Gifu 5011194, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 474卷 / 1-3期

基金：

日本学术振兴会;

关键词：

GAUSSIAN-BASIS SETS; RETINOID-X-RECEPTOR; APPROXIMATE COMPUTATIONAL METHOD; CONSISTENT BASIS-SETS; AUXILIARY BASIS-SETS; COUPLED-CLUSTER; CORE-VALENCE; ATOMS LI; INTEGRALS; COACTIVATOR;

D O I：

10.1016/j.cplett.2009.04.045

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 resolution of the identity second-order Moller-Plesset perturbation theory (RI-MP2) was introduced into the fragment molecular orbital (FMO) method, where the program of the RI-MP2 method was newly developed. After some test calculations with a small peptide, the performance of the RI-MP2 method with the FMO scheme was demonstrated for two biomolecular systems: the human immunodeficiency virus type 1 protease with the lopinavir molecule, and the prion protein with the GN8 molecule. These calculations showed the great advantage of FMO calculations using the RI-MP2 method over ordinary FMO calculations. (C) 2009 Elsevier B. V. All rights reserved.

引用

页码：195 / 198

页数：4

共 49 条

[1]

[Anonymous], Basic Linear Algebra Subprograms - BLAS

[2]

[Anonymous], The message passing interface MPI standard

[3] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].

Baerends, E. J. ;

Ellis, D. E. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :41-51

[4] Large-scale correlated electronic structure calculations: The RI-MP2 method on parallel computers [J].

Bernholdt, DE ;

Harrison, RJ .

CHEMICAL PHYSICS LETTERS, 1996, 250 (5-6) :477-484

[5]

Case DA., 2008, AMBER 10 University of California

[6] SOME APPROXIMATIONS IN APPLICATIONS OF X-ALPHA THEORY [J].

DUNLAP, BI ;

CONNOLLY, JWD ;

SABIN, JR .

JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (08) :3396-3402

[7] GAUSSIAN-BASIS SETS FOR USE IN CORRELATED MOLECULAR CALCULATIONS .1. THE ATOMS BORON THROUGH NEON AND HYDROGEN [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (02) :1007-1023

[8] Second order Moller-Plesset perturbation theory based upon the fragment molecular orbital method [J].

Fedorov, DG ;

Kitaura, K .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (06) :2483-2490

[9] USE OF APPROXIMATE INTEGRALS IN ABINITIO THEORY - AN APPLICATION IN MP2 ENERGY CALCULATIONS [J].

FEYEREISEN, M ;

FITZGERALD, G ;

KOMORNICKI, A .

CHEMICAL PHYSICS LETTERS, 1993, 208 (5-6) :359-363

[10]

Fruchtl HA, 1997, INT J QUANTUM CHEM, V64, P63, DOI 10.1002/(SICI)1097-461X(1997)64:1<63::AID-QUA7>3.0.CO

← 1 2 3 4 5 →