Computational Analysis of Fully Activated Orexin Receptor 2 Across Various Thermodynamic Ensembles with Surface Tension Monitoring
Rafael Dolezal
Abstract:Molecular dynamics (MD) simulations play a crucial role in understanding dynamic biological processes at nanoscale, yet predicting non-equilibrium phenomena like receptor activation presents significant challenges. In such cases, the primary objective isn't merely achieving stable MD trajectories; rather, it's imperative to remove all artificial restraints in order to unveil suppressed mechanical modes within the simulated systems, and thus advancing computer-aided drug design. In this study, we investigated t… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.