Molecular dynamics unveils multiple-site binding of inhibitors with reduced activity on the surface of dihydrofolate reductase
M. Araki, T. Ekimoto, K. Takemura, S. Matsumoto, Y. Tamura, H. Kokubo, G.-J. Bekker, T. Yamane, Y. Isaka, Y. Sagae, N. Kamiya, M. Ikeguchi, Y. 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.
bioRxiv · Mar 27, 2024Biophysics