Large‐Scale FMO‐MP2 Calculations of the Spike Protein Droplet Model DOI Creative Commons
Hideo Doi, Tatsuya Nakano,

Kota Sakakura

и другие.

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(4)

Опубликована: Фев. 2, 2025

ABSTRACT The spike protein of SARS‐CoV‐2 is a challenging target for theoretical approaches. Here we report benchmark calculation the droplet model by fragment molecular orbital (FMO) at second‐order Møller‐Plesset perturbation (MP2) level on supercomputer Fugaku. One hundred structure samples from dynamics (MD) simulations were used both closed and open forms this (PDB IDs 6XLU 6XM0 respectively). number total fragments about 20,000, job time per was 2 h 8 racks

Язык: Английский

Large‐Scale FMO‐MP2 Calculations of the Spike Protein Droplet Model DOI Creative Commons
Hideo Doi, Tatsuya Nakano,

Kota Sakakura

и другие.

Journal of Computational Chemistry, Год журнала: 2025, Номер 46(4)

Опубликована: Фев. 2, 2025

ABSTRACT The spike protein of SARS‐CoV‐2 is a challenging target for theoretical approaches. Here we report benchmark calculation the droplet model by fragment molecular orbital (FMO) at second‐order Møller‐Plesset perturbation (MP2) level on supercomputer Fugaku. One hundred structure samples from dynamics (MD) simulations were used both closed and open forms this (PDB IDs 6XLU 6XM0 respectively). number total fragments about 20,000, job time per was 2 h 8 racks

Язык: Английский

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