The divide-and-conquer second-order proton propagator method based on nuclear orbital plus molecular orbital theory for the efficient computation of proton binding energies

Yusuke Tsukamoto, Yasuhiro Ikabata, Jonathan Romero, Andrés Reyes*, Hiromi Nakai

*この研究の対応する著者

研究成果: Article査読

6 被引用数 (Scopus)

抄録

An efficient computational method to evaluate the binding energies of many protons in large systems was developed. Proton binding energy is calculated as a corrected nuclear orbital energy using the second-order proton propagator method, which is based on nuclear orbital plus molecular orbital theory. In the present scheme, the divide-and-conquer technique was applied to utilize local molecular orbitals. This use relies on the locality of electronic relaxation after deprotonation and the electron-nucleus correlation. Numerical assessment showed reduction in computational cost without the loss of accuracy. An initial application to model a protein resulted in reasonable binding energies that were in accordance with the electrostatic environment and solvent effects.

本文言語English
ページ(範囲)27422-27431
ページ数10
ジャーナルPhysical Chemistry Chemical Physics
18
39
DOI
出版ステータスPublished - 2016

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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