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• W2329989100 abstract "The second-order Møller-Plesset perturbation theory (MP2) gradient using resolution of the identity approximation (RI-MP2 gradient) was combined with the fragment molecular orbital (FMO) method to evaluate the gradient including electron correlation for large molecules. In this study, we adopted a direct implementation of the RI-MP2 gradient, in which a characteristic feature of the FMO scheme was utilized. Test calculations with a small peptide presented a computational advantage of the RI-MP2 gradient over the canonical MP2 gradient. In addition, it was shown that the error of the RI-MP2 gradient, caused by RI approximation, was negligible. As an illustrative example, we performed gradient calculations for two biomolecules-a prion protein with GN8 and a human immunodeficiency virus type 1 (HIV1) protease with lopinavir (LPV). These calculations demonstrated that the gradient including the correlation effect could be evaluated with only about twice the computational effort of the Hartree-Fock (HF) gradient." @default.
• W2329989100 created "2016-06-24" @default.
• W2329989100 creator A5016857780 @default.
• W2329989100 creator A5085354248 @default.
• W2329989100 date "2012-01-18" @default.
• W2329989100 modified "2023-10-10" @default.
• W2329989100 title "RI-MP2 Gradient Calculation of Large Molecules Using the Fragment Molecular Orbital Method" @default.
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• W2329989100 doi "https://doi.org/10.1021/jz201697x" @default.
• W2329989100 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26285854" @default.
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