RI‐MP3 calculations of biomolecules based on the fragment molecular orbital method

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...

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Bibliographic Details
Published in:Journal of computational chemistry 2018-09, Vol.39 (24), p.1970-1978
Main Authors: Ishikawa, Takeshi, Sakakura, Kota, Mochizuki, Yuji
Format: Article
Language:English
Subjects:
Approximation
biomolecule
Biomolecules
Digital music
electron correlation
Errors
fragment molecular orbital method
Fragmentation
Ligands
Mathematical analysis
Molecular orbitals
MP3
Proteins
resolution of the identity approximation
third‐order Møller–Plesset perturbation theory
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Summary: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. A new algorithm of the third‐order Møller–Plesset perturbation theory using the resolution of the identity approximation (RI‐MP3) was developed and combined with the fragment molecular orbital (FMO) method to efficiently calculate a high‐order electron correlation energy of biomolecular systems. As an illustrative example, the correlation contributions in protein–ligand interactions were calculated, which could show that the error associated with the RI approximation were insignificantly small.
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.25368