Highly robust quantum mechanics and umbrella sampling studies on inclusion complexes of curcumin and β-cyclodextrin
Pramod Kumar, Vijay Kumar Bhardwaj, Rituraj Purohit
Topics & Concepts
ChemistryMolecular dynamicsMolecular mechanicsONIOMUmbrella samplingCyclodextrinComputational chemistryHOMO/LUMOPhysical chemistryStoichiometryQM/MMThermodynamicsMoleculeOrganic chemistryPhysicsDrug Solubulity and Delivery SystemsCurcumin's Biomedical ApplicationsProtein Interaction Studies and Fluorescence Analysis