Výsledky vyhledávání - "Yuji Mochizuki"

Akademický článek

DPD simulation to reproduce lipid membrane microdomains based on fragment molecular orbital calculations

Autor: Hideo Doi, Yushi Osada, Yusuke Tachino, Koji Okuwaki, Melvin Wei Shern Goh, Ryugo Tero, Yuji Mochizuki

Publikováno v: Applied Physics Express, Vol 17, Iss 5, p 055001 (2024)

Lipid domains play a critical role in signal transduction and transport across cell membranes. The formation of domains in “HLC” ternary lipid bilayers composed of high transition temperature (high- Tm ) lipids, low- Tm lipids, and cholesterol (C

Externí odkaz: https://doaj.org/article/6478fd0febf44a5599cf6e3d1daeeb1c

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Akademický článek

Towards tailoring hydrophobic interaction with uranyl(VI) oxygen for C--H activation.

Autor: Satoru Tsushima, Kretzschmar, Jérôme, Hideo Doi, Koji Okuwaki, Masashi Kaneko, Yuji Mochizuki, Koichiro Takao

Publikováno v: Chemical Communications; 5/4/2024, Vol. 60 Issue 36, p4769-4772, 4p

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Variational quantum eigensolver simulations with the multireference unitary coupled cluster ansatz : a case study of the C_2v quasi-reaction pathway of beryllium insertion into a H_2 molecule

Autor: Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki

Publikováno v: Physical Chemistry Chemical Physics. 24(14):8439-8452

Variational quantum eigensolver (VQE)-based quantum chemical calculations have been extensively studied as a computational model using noisy intermediate-scale quantum devices. The VQE uses a parametrized quantum circuit defined through an "ansatz" t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f29655f9a2c93b512f3edcc73bfb2a1
https://dlisv03.media.osaka-cu.ac.jp/il/meta_pub/G0000438repository_14639084-24-14-8439

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Interaction Analysis on the SARS-CoV-2 Spike Protein Receptor Binding Domain Using Visualization of the Interfacial Electrostatic Complementarity

Autor: Kazuki Akisawa, Takeshi Ishikawa, Hiroki Ozono, Koji Okuwaki, Yuji Mochizuki, Ryo Hatada

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

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Acceleration of Environmental Electrostatic Potential Using Cholesky Decomposition with Adaptive Metric (CDAM) for Fragment Molecular Orbital (FMO) Method

Autor: Chiduru Watanabe, Yoshio Okiyama, Katsunori Segawa, Kaori Fukuzawa, Yuto Komeiji, Tatsuya Nakano, Yuji Mochizuki

Publikováno v: Bulletin of the Chemical Society of Japan. 94:91-96

The calculation speed of the ab initio fragment molecular orbital (FMO) method can and must be increased by applying approximations to the environmental electrostatic potential (ESP) and the dimer ...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2add7fd3de5f3854c6f2887dd848944b
https://doi.org/10.1246/bcsj.20200227

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