title: 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.
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.
authors.affiliation: Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
authors.forename: Yusuke
authors.initials: Y
authors.lastname: Tsukamoto
authors.affiliation: Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan.
authors.forename: Yasuhiro
authors.initials: Y
authors.lastname: Ikabata
authors.affiliation: Department of Chemistry, Universidad Nacional de Colombia, Av. Cra 30 #45-03, Bogotá, Colombia. areyesv@unal.edu.co.
authors.forename: Jonathan
authors.initials: J
authors.lastname: Romero
authors.affiliation: Department of Chemistry, Universidad Nacional de Colombia, Av. Cra 30 #45-03, Bogotá, Colombia. areyesv@unal.edu.co.
authors.forename: Andrés
authors.initials: A
authors.lastname: Reyes
authors.affiliation: Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan and Research Institute for Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan. nakai@waseda.jp and CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan and Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Kyoto 615-8520, Japan.
authors.forename: Hiromi
authors.initials: H
authors.lastname: Nakai