Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Simulations show that the mutant binds CoQ10 less strongly by ~4 kcal/mol. (A) The distance between the center of the CoQ10 headgroup and the center of N2 (black dashed arrow) monitored throughout the molecular dynamics simulation showing (B) that shorter distances are accessible to CoQ10 in the mutated pocket (red curve), facilitating a higher rate of electron transfer. (C) Thermodynamic cycle for the FEP simulations to compute the relative binding affinity of CoQ10 in WT and A52T.
