Accurate Binding Configuration Prediction of a G‑Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking
Bekker, Gert-Jan ; Araki, Mitsugu ; Oshima, Kanji ; Okuno, Yasushi ; Kamiya, Narutoshi
Journal of chemical information and modeling, 2021-10, Vol.61 (10), p.5161-5171 [Periódico revisado por pares]Washington: American Chemical Society
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