GAMESS as a free quantum-mechanical platform for drug research.
作者： Yuri Alexeev , Michael P. Mazanetz , Osamu Ichihara , Dmitri G. Fedorov
DOI: 10.2174/156802612804910269
关键词: Fragment molecular orbital 、 GAMESS 、 Fragment (logic) 、 Quantum 、 Method development 、 Nanotechnology 、 Ab initio 、 Computational science 、 Chemistry
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 drug design. We review the methods implemented GAMESS, which are suitable calculate systems. An emphasis is put on the fragment molecular orbital (FMO) quantum mechanics interfaced with (QM/MM). The use FMO the protein-ligand binding, structure-activity relationship (SAR) studies, fragment- structure-based drug design (FBDD/SBDD) discussed detail.
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