@article{579ac8ac697747b68c33688cf6a3c2e1,
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.",
author = "Yusuke Tsukamoto and Yasuhiro Ikabata and Jonathan Romero and Andr{\'e}s Reyes and Hiromi Nakai",
note = "Funding Information: Some of the present calculations were performed at the Research Center for Computational Science (RCCS), Okazaki Research Facilities, Institutes of Natural Sciences (NINS). This study was supported in part by a Grant-in-Aid for Scientific Research 'KAKENHI 26248009' from the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, and by the Core Research for Evolutional Science and Technology (CREST) Program, Theoretical Design of Materials with Innovative Functions Based on Relativistic Electronic Theory of the Japan Science and Technology Agency (JST). Publisher Copyright: {\textcopyright} 2016 the Owner Societies.",
year = "2016",
doi = "10.1039/c6cp03786k",
language = "English",
volume = "18",
pages = "27422--27431",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "39",
}