Molecular mechanism for the encapsulation of the doxorubicin in the cucurbit[n]urils cavity and the effects of diameter, protonation on loading and releasing of the anticancer drug:Mixed quantum mechanical/ molecular dynamics simulations
Zohre Hasanzade, Heidar Raissi
Topics & Concepts
ProtonationDoxorubicinMolecular dynamicsIntermolecular forceMoleculeAdsorptionDensity functional theoryDrugAtoms in moleculesMaterials scienceComputational chemistryChemistryOrganic chemistryPharmacologyChemotherapyBiologyGeneticsIonSupramolecular Chemistry and ComplexesCrystallography and molecular interactionsMicrotubule and mitosis dynamics