Development of high-resolution interaction-energy-space decomposition analysis for next-generation in silico drug discovery

2016 Fiscal Year Final Research Report

• Project/Area Number: 15K21632
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical pharmacy; Physical chemistry
• Research Institution: National Institute of Health Sciences (2016); Institute of Physical and Chemical Research (2015)
• Principal Investigator: Okiyama Yoshio 国立医薬品食品衛生研究所, 医薬安全科学部, 研究助手 (80536384)
• Project Period (FY): 2015-04-01 – 2017-03-31
• Keywords: フラグメント分子軌道法 / 相互作用エネルギー / エネルギー成分分解 / 電子的メカニズム / インシリコ創薬

Outline of Final Research Achievements

Fragment molecular orbital (FMO) method is one of the computational methods that can efficiently perform highly accurate quantum chemistry calculations on biomacromolecules. Interfragment interaction energy (IFIE) is frequently used in FMO analysis as an index of local-interaction stability inside a large molecule.
In this study, I developed a program that enables intuitive component analysis of IFIE by fusing FMO method and natural energy decomposition analysis capable of decomposing interaction energy into its electronic mechanism components, and showed the applicability of this methodology for in silico drug discovery.

Free Research Field

計算化学