Molecular Dynamics Study on the Unbinding of HBY 097 in the K103N Mutant RT

Abstract

The structural rearrangement due to the unbinding of HBY 097 in K103N mutant HIV-1 reverse transcriptase (RT) was studied using two nanosecond molecular dynamics simulations. The simulations showed the dynamics of an open or upright position of the p66 thumb subdomain moving to a closed configuration together with the dynamic correction of protein residues around the non-nucleoside inhibitor binding pocket (NNIBP) and its putative entrance.