How does a small molecule bind at a cryptic binding site?
Y. Shan, V. P. Mysore, A. E. Leffler, E. T. Kim, S. Sagawa, D. E. Shaw
This study uses molecular dynamics simulations and free energy perturbation to identify and characterize small molecule binding at cryptic sites in protein-protein interactions.
bioRxiv · Mar 31, 2021Biophysics