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Current Topics in Medicinal Chemistry

Editor-in-Chief

ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

GAMESS As a Free Quantum-Mechanical Platform for Drug Research

Author(s): Yuri Alexeev, Michael P. Mazanetz, Osamu Ichihara and Dmitri G. Fedorov

Volume 12, Issue 18, 2012

Page: [2013 - 2033] Pages: 21

DOI: 10.2174/1568026611212180008

Price: $65

Abstract

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.

Keywords: Quantum chemistry, fragment molecular orbital, drug design, ab initio, GAMESS, FMO, QM/MM, FBDD, SBDD.

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