@article{bf81bc11e6b3440ea44ece842b688ad1,
title = "Large-Scale FMO-MP2 Calculations of the Spike Protein Droplet Model",
abstract = "The spike protein of SARS-CoV-2 is a challenging target for theoretical approaches. Here we report a benchmark calculation of the spike protein droplet model by the fragment molecular orbital (FMO) at the second-order M{\o}ller-Plesset perturbation (MP2) level on the supercomputer Fugaku. One hundred structure samples from molecular dynamics (MD) simulations were used for both the closed and open forms of this protein (PDB IDs 6XLU and 6XM0 respectively). The number of total fragments is about 20,000, and the job time per structure was about 2 h on 8 racks of Fugaku.",
keywords = "FMO, MP2, droplet model, fragment molecular orbital method, second-order M{\o}ller-Plesset perturbation, spike protein, supercomputer Fugaku",
author = "Hideo Doi and Tatsuya Nakano and Kota Sakakura and Kazuki Akisawa and Koji Okuwaki and Yoshinori Hirano and Eiji Yamamoto and Kenji Yasuoka and Satoshi Ohshima and Takahiro Katagiri and Yuji Mochizuki",
note = "Publisher Copyright: {\textcopyright} 2025 The Author(s). Journal of Computational Chemistry published by Wiley Periodicals LLC.",
year = "2025",
month = feb,
day = "5",
doi = "10.1002/jcc.70052",
language = "English",
volume = "46",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "John Wiley & Sons Inc.",
number = "4",
}