Fly-casting with ligand-sliding and orientational selection to support the complex formation of a GPCR and a middle-sized flexible molecule
J. Higo, K. Kasahara, G.-J. Bekker, B. Ma, S. Sakuraba, S. Iida, N. Kamiya, I. Fukuda, H. Kono, Y. Fukunishi, H. Nakamura
This paper uses a computational method to simulate the binding mechanism of bosentan to hETB, identifying key steps like fly-casting and ligand-sliding.
bioRxiv · Feb 28, 2022 · PreprintBiophysics