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

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)27422-27431
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number39
DOIs
Publication statusPublished - 2016

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Molecular orbitals
Binding energy
Protons
molecular orbitals
binding energy
orbitals
protons
propagation
environment effects
Electron correlations
Deprotonation
Computational methods
Electrostatics
electrostatics
proteins
costs
nuclei
electronics
Costs
Proteins

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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T1 - 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

AU - Tsukamoto, Yusuke

AU - Ikabata, Yasuhiro

AU - Romero, Jonathan

AU - Reyes, Andrés

AU - Nakai, Hiromi

PY - 2016

Y1 - 2016

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AB - 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.

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