RSC Advances · 2020 · 30 citations · 63 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryStructural BiologyDrug-target Interaction MappingEnzyme InhibitionLigand BindingLigand-based DesignLoop ModelingProtein DesignFunctional MotifsImpactsInhibitor Binding AffinityLoop Conformation PredictionProtein Loop ModelingProtein-ligand Complex ModelingResidue-directed Inhibitor DesignSubstrate Binding Affinity
Graphical superimposed snapshots of the Thompson novel loop (yellow) of<italic>menG</italic>protein: apo (A) and bound (B) systems. The loop switches between open and closed conformations; critical for therapeutic activity.
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VMD: Visual molecular dynamics
William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations