GAMESS As a Free Quantum-Mechanical Platform for Drug Research

被引：106

作者：

Alexeev, Yuri ^{[1
]}

Mazanetz, Michael P. ^{[2
]}

Ichihara, Osamu ^{[2
]}

Fedorov, Dmitri G. ^{[3
]}

机构：

[1] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA

[2] Evotec UK Ltd, Abingdon OX14 4SA, Oxon, England

[3] Natl Inst Adv Ind Sci & Technol, NRI, Tsukuba, Ibaraki 3058568, Japan

来源：

CURRENT TOPICS IN MEDICINAL CHEMISTRY | 2012年 / 12卷 / 18期

关键词：

Quantum chemistry; fragment molecular orbital; drug design; ab initio; GAMESS; FMO; QM/MM; FBDD; SBDD; MOLECULAR-ORBITAL METHOD; POLARIZABLE CONTINUUM MODEL; GRAPHICAL USER-INTERFACE; PLESSET PERTURBATION-THEORY; DISTRIBUTED DATA INTERFACE; INITIO MO CALCULATIONS; CARBOXYL PK(A) VALUES; SIALIC-ACID ANALOGS; ELECTRONIC-STRUCTURE; FORCE-FIELD;

D O I：

10.2174/156802612804910269

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Driven by a steady improvement of computational hardware and significant progress in ab initio method development, quantum-mechanical approaches can now be applied to large biochemical systems and drug design. We review the methods implemented in GAMESS, which are suitable to calculate large biochemical systems. An emphasis is put on the fragment molecular orbital method (FMO) and quantum mechanics interfaced with molecular mechanics (QM/MM). The use of FMO in the protein-ligand binding, structure-activity relationship (SAR) studies, fragment-and structure-based drug design (FBDD/SBDD) is discussed in detail.

引用

页码：2013 / 2033

页数：21

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