Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening

Molecular dynamics (MD) simulation is a well-established method for understanding protein dynamics. Conformations from unrestrained MD simulations have yet to be assessed for blind virtual screening (VS) by docking. This study presents a critical analysis of the predictive power of MD snapshots to this regard, evaluating two well-characterized systems of varying flexibility in ligand-bound and unbound configurations. Results from such VS predictions are discussed with respect to experimentally determined structures. In all cases, MD simulations provide snapshots that improve VS predictive power over known crystal structures, possibly due to sampling more relevant receptor conformations. Additionally, MD can move conformations previously not amenable to docking into the predictive range

Exceptional Longevity in Little Brown Bats Still Occurs, despite Presence of White-Nose Syndrome

White-nose syndrome is an introduced fungal disease that has reduced the size of hibernating populations of little brown bats Myotis lucifugus by 90% across much of eastern North America since 2007. Herein, we report the recapture of eight banded little brown bats, all males, with minimum ages of 18.6–25.6 y. The recaptures occurred during winter 2019–2020, at a hibernaculum in Michigan where white-nose syndrome likely has been present since 2013–2014, indicating that these old and apparently healthy males are in their seventh season of exposure to the disease. Hence, our data suggest that a long life in little brown bats and existence of white-nose syndrome are not necessarily incompatible