2024
DOI: 10.26434/chemrxiv-2024-7l33t
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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

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