Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Shinji, Amari"'
Publikováno v:
Chem-Bio Informatics Journal. 20:1-4
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cfc6419373a5d785909ef18c259fa0f7
https://doi.org/10.1273/cbij.20.1
https://doi.org/10.1273/cbij.20.1
Autor:
Shigenori Tanaka, Takeshi Ishikawa, Kiyoshi Tanaka, Shinji Amari, Tatsuya Nakano, Yuji Mochizuki
Publikováno v:
Chemical Physics Letters. 463:189-194
We have developed a method named ‘fragment interaction analysis based on local MP2’ (abbreviated as FILM). This method enables us to decompose the interaction energy associated with dispersion interactions into contributions of localized occupied
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b949358863f8162960bab7f396a6c2af
https://doi.org/10.1016/j.cplett.2008.08.022
https://doi.org/10.1016/j.cplett.2008.08.022
Autor:
Takeshi Ishikawa, Shinji Amari, Hiroaki Tokiwa, Shigenori Tanaka, Kiyoshi Tanaka, Yuji Mochizuki, Tatsuya Nakano
Publikováno v:
Theoretical Chemistry Accounts. 118:937-945
We have developed a fragment interaction analysis based on local MP2 (FILM) in the context of the fragment molecular orbital (FMO) scheme. The primary purpose of this work is to provide a tool for analyzing inter-fragment interaction associated with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::efc8b32c73a096fbe6d9923fe8db1362
https://doi.org/10.1007/s00214-007-0374-7
https://doi.org/10.1007/s00214-007-0374-7
Autor:
Kiyoshi Tanaka, Shinji Amari, Takeshi Ishikawa, Minoru Sakurai, Tatsuya Nakano, Yuji Mochizuki, Shigenori Tanaka
Publikováno v:
Chem. Phys. Lett.. 433:360-367
We have performed the calculations of configuration interaction singles with perturbative doubles correction (CIS(D)) in conjunction with the multilayer fragment molecular orbital (MLFMO) scheme for a red fluorescent protein isolated from Discosoma c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fcf27b86a0b3d0fa538d46f19e4c584
http://t2r2.star.titech.ac.jp/cgi-bin/publicationinfo.cgi?q_publication_content_number=CTT100526125
http://t2r2.star.titech.ac.jp/cgi-bin/publicationinfo.cgi?q_publication_content_number=CTT100526125
Autor:
Tatsuya Nakano, Kaori Fukuzawa, Yuji Mochizuki, Shigenori Tanaka, Masato Kobayashi, Shinji Amari
Publikováno v:
Journal of Computer Chemistry, Japan. 6:173-184
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8b4acab543943750a4ce884cd0fb9f3d
https://doi.org/10.2477/jccj.6.173
https://doi.org/10.2477/jccj.6.173
Autor:
Katsumi Yamashita, Shinji Amari, Kiyoshi Tanaka, Tatsuya Nakano, Hiroaki Tokiwa, Takeshi Ishikawa, Minoru Sakurai, Yuji Mochizuki, Katsunori Segawa, Tadashi Murase
Publikováno v:
Theoretical Chemistry Accounts. 117:541-553
We have developed a parallelized integral-direct code of the perturbative doubles correction for configuration interaction with singles, proposed as CIS(D) by Head-Gordon et al. (Chem Phys Lett 219:21, 1994). The CIS(D) method provides the energy cor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6d3e820d06956ffe8b65ca97cc4b3bc
https://doi.org/10.1007/s00214-006-0181-6
https://doi.org/10.1007/s00214-006-0181-6
Autor:
Kiyoshi Tanaka, Shigenori Tanaka, Eisaku Miyoshi, Takeshi Ishikawa, Shinji Amari, Yuto Komeiji, Hiroaki Honda, Kaori Fukuzawa, Hiroaki Tokiwa, Yuji Mochizuki, Tatsuya Nakano, Takatoshi Fujita, Hirotoshi Mori
Publikováno v:
Chemical Physics Letters. 427:159-165
We have realized a fully quantum mechanical treatment of large scale systems containing heavy metal atom, by introducing the model core potential (MCP) technique into the fragment molecular orbital (FMO) scheme. The scalar relativistic effects are in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e1f60ed69628bfe825e8a36d3f36bc2
https://doi.org/10.1016/j.cplett.2006.06.103
https://doi.org/10.1016/j.cplett.2006.06.103
Publikováno v:
Chem-Bio Informatics Journal. 6:47-54
KiBank is a database of inhibition constant (Ki) values with 3D structures of target proteins and chemicals. It is accessible at http://kibank.iis.u-tokyo.ac.jp/. The contents of target proteins were nuclear and membrane receptors, enzymes, and, now,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::df9aa429551ea2a467ba16f056a2d1e0
https://doi.org/10.1273/cbij.6.47
https://doi.org/10.1273/cbij.6.47
Autor:
Kaori Fukuzawa, Kotoko Nakata, Junwei Zhang, Yuji Mochizuki, Hiroshi Chuman, Yoshio Iwasawa, Masahiro Aizawa, Tatsuya Nakano, Shinji Amari
Publikováno v:
Journal of Chemical Information and Modeling. 46:221-230
We have developed a visualized cluster analysis of protein-ligand interaction (VISCANA) that analyzes the pattern of the interaction of the receptor and ligand on the basis of quantum theory for virtual ligand screening. Kitaura et al. (Chem. Phys. L
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a52307523f9526c4f1b86787d2d5ed24
https://doi.org/10.1021/ci050262q
https://doi.org/10.1021/ci050262q
Autor:
Shinji Amari, Kazuo Kitaura, Katsunori Segawa, Yuji Mochizuki, Tatsuya Nakano, Shigeru Koikegami
Publikováno v:
Chemical Physics Letters. 406:283-288
We have developed a parallelized integral-direct solver for configuration interaction singles (CIS) in the A binit-mp program, by accepting the recently proposed multilayer fragment molecular orbital (MLFMO) method. In the MLFMO–CIS scheme, the reg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cecbab1f8b7d9d403c654c78b45de306
https://doi.org/10.1016/j.cplett.2005.03.008
https://doi.org/10.1016/j.cplett.2005.03.008