Abstract: In this study, mutations
N88S and
L76V, along with three other resistance-associated mutations,
M46I,
I50L, and
I84V, are analysed by means of molecular dynamics simulations to investigate their role in complexes of the
protease with different inhibitors and in different background sequence contexts.
Abstract: RESULTS: Using these simulations for alchemical calculations to estimate the effects of mutations
M46I,
I50L,
I84V,
N88S, and
L76V on binding free energies shows they are in general in line with the mutations' effect on [Formula: see text] values.