Uranium is toxic to the human body with mechanisms not fully understood. The interaction between uranyl ion (UO22+) and ubiquitin (Ub) was predicted by molecular modeling, molecular dynamics (MD) simulation, and steered molecular dynamics (SMD) simulation. The structural and dynamics consequences, as well as protein unfolding behavior, upon uranyl binding to two surface residues of Ub, Glu18 and Asp21, were revealed at an atomic level. This in silico study exhibits a possibility of UO22+ binding to Ub, providing a possible mechan...
