A comparative study on inclusion complex formation between formononetin and β-cyclodextrin derivatives through multiscale classical and umbrella sampling simulations
Vijay Kumar Bhardwaj, Rituraj Purohit
Topics & Concepts
FormononetinChemistryCyclodextrinSolubilityMolecular dynamicsUmbrella samplingHydrophobic effectHydrogen bondStereochemistryBinding constantComputational chemistryCombinatorial chemistryCrystallographyMoleculeBinding siteOrganic chemistryBiochemistryInternal medicineMedicineDaidzeinGenisteinDrug Solubulity and Delivery SystemsSurfactants and Colloidal SystemsFood composition and properties