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RI‐MP3 calculations of biomolecules based on the fragment molecular orbital method
Author(s) -
Ishikawa Takeshi,
Sakakura Kota,
Mochizuki Yuji
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25368
Subject(s) - fragment molecular orbital , fragment (logic) , biomolecule , computational chemistry , molecular orbital , chemistry , molecule , nanotechnology , computer science , materials science , algorithm , organic chemistry
In this study, the third‐order Møller–Plesset perturbation (MP3) theory using the resolution of the identity (RI) approximation was combined with the fragment molecular orbital (FMO) method to efficiently calculate a high‐order electron correlation energy of biomolecular systems. We developed a new algorithm for the RI‐MP3 calculation, which can be used with the FMO scheme. After test calculations using a small molecule, the FMO‐RI‐MP3 calculations were performed for two biomolecular systems comprising a protein and a ligand. The computational cost of these calculations was only around 5 and 4 times higher than those of the FMO‐RHF calculations. The error associated with the RI approximation was around 2.0% of the third‐order correlation contribution to the total energy. However, the RI approximation error in the interaction energy between the protein and ligand molecule was insignificantly small, which reflected the negligible error in the inter fragment interaction energy. © 2018 Wiley Periodicals, Inc.