Advancing the field of computational drug design using multicanonical molecular dynamics-based dynamic docking.

Bekker, Gert-Jan; Kamiya, Narutoshi.

Afiliación

Bekker GJ; Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871 Japan.
Kamiya N; Graduate School of Information Science, University of Hyogo, 7-1-28 Minatojima Minami-machi, Chuo-ku, Kobe, Hyogo 650-0047 Japan.

Biophys Rev ; 14(6): 1349-1358, 2022 Dec.

Article en En | MEDLINE | ID: mdl-36659995

Palabras clave

Binding configurations; Cluster free energy; Dynamic docking; Multicanonical molecular dynamics; Principal component analysis; Protein receptors and their ligands