Spectral map analysis of MD trajectories reveals that merafloxacin destabilizes different RNA stems in threaded versus unthreaded SARS-CoV-2 pseudoknot topologies, with distinct effects from neutral and zwitterionic ligand forms.
D.; Loerch, S.; Woodside, M
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Unraveling the Mechanism of Drug Binding to SARS-CoV-2 RNA Pseudoknot with Thermodynamics-Driven Machine Learning
Spectral map analysis of MD trajectories reveals that merafloxacin destabilizes different RNA stems in threaded versus unthreaded SARS-CoV-2 pseudoknot topologies, with distinct effects from neutral and zwitterionic ligand forms.