Protein-small molecule association involves multiple recognition stages governed by distinct physical interactions, yet resolving their kinetic contributions remains computationally challenging. Here, we develop a multiscale Monte Carlo framework that combines an atomistic, conformationally flexible ligand with a coarse-grained protein binding pocket and an atomistic steric envelope. Association…
In 1987, biologists captured the last free-flying condor to transfer it to captivity, and the largest flying North American bird species was officially declared extinct in the wild.
