Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Kazuki AKISAWA"'
Autor:
Yuji MOCHIZUKI, Tatsuya NAKANO, Kota SAKAKURA, Hiromasa WATANABE, Shinya SATO, Koji OKUWAKI, Kazuki AKISAWA, Hideo DOI, Satoshi OHSHIMA, Takahiro KATAGIRI
Publikováno v:
Journal of Computer Chemistry, Japan. 21:106-110
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::de8bd933ea539bc1f3eb3afa9a224f1e
https://doi.org/10.2477/jccj.2022-0037
https://doi.org/10.2477/jccj.2022-0037
Publikováno v:
The Journal of Physical Chemistry Letters
Visualization of the interfacial electrostatic complementarity (VIINEC) is a recently developed method for analyzing protein–protein interactions using electrostatic potential (ESP) calculated via the ab initio fragment molecular orbital method. In
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2cfd05d66db08b7997f93b08cc0d21a
https://doi.org/10.1021/acs.jpclett.1c02788
https://doi.org/10.1021/acs.jpclett.1c02788
The spike protein plays an important role in the infection of SARS-CoV-2 to human cells, and the binding affinity of receptor binding domain (RBD) to angiotensin-converting enzyme 2 (ACE2) is of special interest. In this report, we present a series o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3dc47aee7405f36ddb338772c62a7a89
https://doi.org/10.26434/chemrxiv.14318459.v2
https://doi.org/10.26434/chemrxiv.14318459.v2
Autor:
Ryo Hatada, Yuto Komeiji, Kaori Fukuzawa, Koji Okuwaki, Yuji Mochizuki, Shusuke Tokutomi, Kazuki Akisawa, Shigenori Tanaka, Yoshio Okiyama
By the splendid advance in computation power realized with Fugaku supercomputer, it has become possible to perform ab initio fragment molecular orbital (FMO) calculations for thousands of dynamical structures of a protein-ligand complex in a parallel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ef9bb22f7f09a7646de2376015077f3
https://doi.org/10.26434/chemrxiv.13775182
https://doi.org/10.26434/chemrxiv.13775182
Autor:
Yuto Komeiji, Ryo Hatada, Yuji Mochizuki, Kazuki Akisawa, Shigenori Tanaka, Kaori Fukuzawa, Koji Okuwaki
Publikováno v:
RSC Advances
At the stage of SARS-CoV-2 infection in human cells, the spike protein consisting of three chains, A, B, and C, with a total of 3300 residues plays a key role, and thus its structural properties and the binding nature of receptor proteins to host hum
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6df0ce25115be1d74158fbfa153acc58
https://pubmed.ncbi.nlm.nih.gov/35424290
https://pubmed.ncbi.nlm.nih.gov/35424290
Autor:
Koji Okuwaki, Kazuki Akisawa, Ryo Hatada, Yuji Mochizuki, Kaori Fukuzawa, Yuto Komeiji, Shigenori Tanaka
Publikováno v:
Applied Physics Express. 15:017001
In large biomolecular systems such as protein complexes, there are huge numbers of combinations of inter-residue interactions whose comprehensive analyses are often beyond the intuitive processing by researchers. Here we propose a computational metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e13b98b65b1b2f27f616948cd8be5b09
https://doi.org/10.35848/1882-0786/ac4300
https://doi.org/10.35848/1882-0786/ac4300
Autor:
Yuto Komeiji, Shun Kitahara, Yusuke Tachino, Yuji Mochizuki, Ryo Hatada, Shigenori Tanaka, Kazuki Akisawa, Koji Okuwaki
Publikováno v:
Japanese Journal of Applied Physics. 60:090901
The SARS-CoV-2 virus initiates infection of human cells by recognizing the human angiotensin-converting enzyme 2 (ACE2) with the receptor binding domain (RBD) of the viral spike protein. Thus, the variant of concern (VOC) with mutations on RBD is of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2233e4854a6b72935fc1f50293db39c8
https://doi.org/10.35848/1347-4065/ac1857
https://doi.org/10.35848/1347-4065/ac1857
Publikováno v:
Journal of Physical Chemistry Letters; 11/25/2021, Vol. 12 Issue 46, p11267-11272, 6p
Autor:
Koji Okuwaki, Yuto Komeiji, Shigenori Tanaka, Yuji Mochizuki, Kaori Fukuzawa, Yoshio Okiyama, Kazuki Akisawa, Ryo Hatada, Yuma Handa
Publikováno v:
Applied Physics Express. 14:027003
A combination of classical molecular dynamics (MD) simulation and ab initio fragment molecular orbital (FMO) calculation was applied to a complex formed between the main protease of the new coronavirus and the inhibitor N3 to calculate interactions w
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eff039c785614f35fdec59407bbe8bb4
https://doi.org/10.35848/1882-0786/abdac6
https://doi.org/10.35848/1882-0786/abdac6