Stephanie M. Sauve

This study uses molecular dynamics simulations to compare the conformational energetics of Ser195 and Thr195 in thrombin, revealing differences in rotameric states and their impact on catalytic geometry.

This study uses molecular dynamics simulations to show that two structures of uncleaved HIV-1 Env, assigned to the same conformational state, exhibit distinct dynamic behaviors.

The paper uses free-energy perturbation to calculate binding affinities of cAMP to HCN isoforms 1-4 CNBDs, revealing differences in channel activation sensitivity.

This study uses molecular dynamics simulations to compare conformational transitions in MFS transporters, finding similar mechanisms across classes with some functional differences.