Ab initio O(N) elongation-counterpoise method for BSSE-corrected interaction energy analyses in biosystems

The Journal of Chemical Physics
Yuuichi OrimotoYuriko Aoki

Abstract

An Elongation-counterpoise (ELG-CP) method was developed for performing accurate and efficient interaction energy analysis and correcting the basis set superposition error (BSSE) in biosystems. The method was achieved by combining our developed ab initio O(N) elongation method with the conventional counterpoise method proposed for solving the BSSE problem. As a test, the ELG-CP method was applied to the analysis of the DNAs' inter-strands interaction energies with respect to the alkylation-induced base pair mismatch phenomenon that causes a transition from G⋯C to A⋯T. It was found that the ELG-CP method showed high efficiency (nearly linear-scaling) and high accuracy with a negligibly small energy error in the total energy calculations (in the order of 10(-7)-10(-8) hartree/atom) as compared with the conventional method during the counterpoise treatment. Furthermore, the magnitude of the BSSE was found to be ca. -290 kcal/mol for the calculation of a DNA model with 21 base pairs. This emphasizes the importance of BSSE correction when a limited size basis set is used to study the DNA models and compare small energy differences between them. In this work, we quantitatively estimated the inter-strands interaction energy for each p...Continue Reading

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Citations

Mar 8, 2016·The Journal of Physical Chemistry. a·Dmitri G Fedorov, Kazuo Kitaura
Aug 17, 2018·The Journal of Chemical Physics·Farahnaz Maleki, Sadegh Salehzadeh
Oct 12, 2021·Journal of Molecular Modeling·Rafael Alencar RochaAcrisio Lins Aguiar

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