Zobrazeno 1 - 3
of 3
pro vyhledávání: '"Keiya Maruyama"'
Autor:
Yinglei Sheng, Hirofumi Watanabe, Keiya Maruyama, Chiduru Watanabe, Yoshio Okiyama, Teruki Honma, Kaori Fukuzawa, Shigenori Tanaka
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 16, Iss , Pp 421-434 (2018)
We describe several procedures for the preprocessing of fragment molecular orbital (FMO) calculations on p38 mitogen-activated protein (MAP) kinase and discuss the influence of the procedures on the protein–ligand interaction energies represented b
Externí odkaz:
https://doaj.org/article/b27d0e33ee924923855840d31979ccc5
Publikováno v:
Computational and Theoretical Chemistry. 1132:23-34
We evaluated the binding affinity between p38 MAP kinase and various inhibitors through use of the fragment molecular orbital (FMO) method at MP2/6-31G∗ level in comparison to experimental values of half maximal inhibitory concentration (IC50). Ini
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32fc6746f1f0d6f8a24a76a35d80f2bd
http://www.lib.kobe-u.ac.jp/handle_kernel/90004957
http://www.lib.kobe-u.ac.jp/handle_kernel/90004957
Towards good correlation between fragment molecular orbital interaction energies and experimental IC
Autor:
Kaori Fukuzawa, Yoshio Okiyama, Keiya Maruyama, Shigenori Tanaka, Hirofumi Watanabe, Teruki Honma, Chiduru Watanabe, Yinglei Sheng
Publikováno v:
Computational and Structural Biotechnology Journal
Computational and Structural Biotechnology Journal, Vol 16, Iss, Pp 421-434 (2018)
Computational and Structural Biotechnology Journal, Vol 16, Iss, Pp 421-434 (2018)
We describe several procedures for the preprocessing of fragment molecular orbital (FMO) calculations on p38 mitogen-activated protein (MAP) kinase and discuss the influence of the procedures on the protein–ligand interaction energies represented b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a81f724c7625985268a84bcce599cf30
https://pubmed.ncbi.nlm.nih.gov/30450166
https://pubmed.ncbi.nlm.nih.gov/30450166