Protein-ligand binding affinity prediction of cyclin-dependent kinase-2 inhibitors by dynamically averaged fragment molecular orbital-based interaction energy

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Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 43(2022), 20 vom: 30. Juli, Seite 1362-1371
1. Verfasser: Takaba, Kenichiro (VerfasserIn)
Weitere Verfasser: Watanabe, Chiduru, Tokuhisa, Atsushi, Akinaga, Yoshinobu, Ma, Biao, Kanada, Ryo, Araki, Mitsugu, Okuno, Yasushi, Kawashima, Yusuke, Moriwaki, Hirotomo, Kawashita, Norihito, Honma, Teruki, Fukuzawa, Kaori, Tanaka, Shigenori
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2022
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article Research Support, Non-U.S. Gov't cyclin-dependent kinase-2 inhibitors dynamical average fragment molecular orbital method inter-fragment interaction energy pair interaction energy decomposition analysis Ligands Proteins Cyclin-Dependent Kinase 2 EC 2.7.11.22