GAMESS As a Free Quantum-Mechanical Platform for Drug Research

Title:GAMESS As a Free Quantum-Mechanical Platform for Drug Research

Volume: 12 Issue: 18

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

Affiliation:

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

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.

Cite this article as:

Alexeev Yuri, P. Mazanetz Michael, Ichihara Osamu and G. Fedorov Dmitri, GAMESS As a Free Quantum-Mechanical Platform for Drug Research, Current Topics in Medicinal Chemistry 2012; 12 (18) . https://dx.doi.org/10.2174/1568026611212180008