Dispersion-corrected DFT calculations and umbrella sampling simulations to investigate stability of Chrysin-cyclodextrin inclusion complexes
Pramod Kumar, Vijay Kumar Bhardwaj, Rituraj Purohit
Topics & Concepts
ChemistryMolecular dynamicsMoleculeONIOMCyclodextrinComputational chemistryIntermolecular forceCrystallographyUmbrella samplingChemical physicsOrganic chemistryProtein Interaction Studies and Fluorescence AnalysisMolecular spectroscopy and chiralitySurfactants and Colloidal Systems