Theoretical Study of the Prion Protein Based on the Fragment Molecular Orbital Method
Theoretical Study of the Prion Protein Based on the Fragment Molecular Orbital Method
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DOI：
10.1002/jcc.21265
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发表时间：
2009-12-30
影响因子：
3
通讯作者：
Kuwata, Kazuo
中科院分区：
文献类型：
--
作者：
Ishikawa, Takeshi;Ishikura, Takakazu;Kuwata, Kazuo
我们进行了片段分子轨道(FMO)计算，以考察PrP和GN8之间的分子相互作用，GN8是一种潜在的治疗Prion疾病的药物。本研究具有以下创新之处：我们将平衡法引入FMO方法，消除了基组叠加误差，考察了几何涨落对相互作用能的影响，从而对PrP与GN8的分子相互作用进行了严格的分析。这一分析可以提供PrP的关键氨基酸残基以及参与两个分子之间的分子相互作用的GN8的关键单元的信息。目前的FMO计算是使用我们实验室开发的一个原始程序进行的，该程序称为基于FMO的并行从头计算系统(PAICS)。(C)2009年威利期刊公司J Comput Chem 30：2594-2601,2009
We performed fragment molecular orbital (FMO) calculations to examine the molecular interactions between the prion protein (PrP) and GN8, which is a potential Curative agent for prion diseases. This study has the following novel aspects: we introduced the counterpoise method into the FMO scheme to eliminate the basis set superposition error and examined the influence of geometrical fluctuation on the interaction energies, thereby enabling rigorous analysis of the molecular interaction between PrP and GN8. This analysis could provide information on key amino acid residues of PrP as well as key units of GN8 involved in the molecular interaction between the two molecules. The present FMO calculations were performed using an original program developed in our laboratory, called "Parallelized ab initio calculation system based on FMO (PAICS)". (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2594-2601, 2009