Zobrazeno 1 - 10
of 310
pro vyhledávání: '"Susumu Okazaki"'
Publikováno v:
PLoS ONE, Vol 11, Iss 5, p e0155816 (2016)
The efficacy and bias of signal transduction induced by a drug at a target protein are closely associated with the benefits and side effects of the drug. In particular, partial agonist activity and G-protein/β-arrestin-biased agonist activity for th
Externí odkaz:
https://doaj.org/article/bc9918fe4fe8491dae0b32a31e50029b
Autor:
Yoshimichi Andoh, Shin-ichi Ichikawa, Tatsuya Sakashita, Kazushi Fujimoto, Noriyuki Yoshii, Tetsuro Nagai, Zhiye Tang, Susumu Okazaki
Publikováno v:
The Journal of Chemical Physics. 158
A new version of the highly parallelized general-purpose molecular dynamics (MD) simulation program MODYLAS with high performance on the Fugaku computer was developed. A benchmark test using Fugaku indicated highly efficient communication, single ins
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cca76ee068fe098fbca389d2c88e4737
https://doi.org/10.1063/5.0144361
https://doi.org/10.1063/5.0144361
Publikováno v:
Journal of Computational Chemistry. 43
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0f75a13459af30dd632272117ab3396e
https://doi.org/10.1002/jcc.27014
https://doi.org/10.1002/jcc.27014
Publikováno v:
Journal of computational chemistryREFERENCES. 43(28)
Molecular self-diffusion coefficients underlie various kinetic properties of the liquids involved in chemistry, physics, and pharmaceutics. In this study, 547 self-diffusion coefficients are calculated based on all-atom molecular dynamics (MD) simula
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::287123c0a48423094798e9809210defb
https://pubmed.ncbi.nlm.nih.gov/36128785
https://pubmed.ncbi.nlm.nih.gov/36128785
Publikováno v:
Journal of Chemical Theory and Computation. 16:7239-7254
The authors propose a novel method to evaluate the position-dependent diffusion constant by analyzing unperturbed segments of a trajectory determined by the additional flat-bottom potential. The accuracy of this novel method is first established by s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a64a984f6863e0cd0a1f2d84790176ba
https://doi.org/10.1021/acs.jctc.0c00448
https://doi.org/10.1021/acs.jctc.0c00448
Autor:
Yasuhito Tanaka, Katsumi Omagari, Susumu Okazaki, Tetsuya Ishikawa, Ryo Urano, Wataru Shinoda, Atsushi Nakagawa, Motohiro Fukai, Kazushi Fujimoto
Publikováno v:
Pure and Applied Chemistry. 92:1585-1594
Entecavir, triphosphorylated in liver cells, is an antiviral reagent against Hepatitis B virus (HBV). The reagent inhibits reverse transcription of RNA inside the virus capsid. In the present study, free energy profile of an Entecavir triphosphate (E
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f7add1f208eafbc8d8187833d212553a
https://doi.org/10.1515/pac-2020-0109
https://doi.org/10.1515/pac-2020-0109
Publikováno v:
Langmuir. 36:3633-3644
This study investigated the wettability of poly(vinylidene fluoride) (PVDF) surfaces by a good pure solvent and a good solvent/nonsolvent mixture based on all-atom molecular dynamics (MD) simulations. In particular, droplets of pure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a5ddaffc172635ffd1a843cb3efd58d
https://doi.org/10.1021/acs.langmuir.9b03307
https://doi.org/10.1021/acs.langmuir.9b03307
Publikováno v:
Journal of Computational Chemistry. 41:940-948
We derived a new expression for the electrostatic interaction of three-dimensional charge-neutral systems with two-dimensional periodic boundary conditions (slab geometry) using a fast multipole method (FMM). Contributions from all the image cells ar
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b73f14cfc0f2839124339d43f5303703
https://doi.org/10.1002/jcc.26141
https://doi.org/10.1002/jcc.26141
Publikováno v:
The Journal of chemical physics. 156(4)
Polymer electrolyte membranes, for example, the Nafion™ membranes, used in the fuel cells are responsible for separating reactive gas molecules as well as for the efficient exchange of protons. Although control of the permeation of the gases is imp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc87df983c68b975eb6311612411b5db
https://pubmed.ncbi.nlm.nih.gov/35105061
https://pubmed.ncbi.nlm.nih.gov/35105061
Autor:
Yasuhito Tanaka, Katsumi Omagari, Atsushi Nakagawa, Youhei Yamaguchi, Kazushi Fujimoto, Tetsuya Ishikawa, Wataru Shinoda, Susumu Okazaki, Ryo Urano
Immature hepatitis B virus (HBV) captures nucleotides in its capsid for reverse transcription. The nucleotides and nucleotide analogue drugs, which are triphosphorylated and negatively charged in the cell, approach the capsid via diffusion and are ab
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::586efd4309546c174b8ec00f7978db22
https://doi.org/10.33774/chemrxiv-2021-s94jc-v2
https://doi.org/10.33774/chemrxiv-2021-s94jc-v2
