Molecular dynamics unveils multiple-site binding of inhibitors with reduced activity on the surface of dihydrofolate reductase
Mitsugu Araki, Toru Ekimoto, Kazuhiro Takemura, Shigeyuki Matsumoto, Yunoshin Tamura, Hironori Kokubo, Gert‐Jan Bekker, Tsutomu Yamane, Yuta Isaka, Yukari Sagae, Narutoshi Kamiya, Mitsunori Ikeguchi, Yasushi Okuno
This study uses molecular dynamics to analyze inhibitor binding to DHFR, showing that reduced activity correlates with multiple-bound states on the protein surface.
Journal of the American Chemical Society · Oct 12, 2024Peer-reviewedBiophysics