Metadynamics simulations for the investigation of drug loading on functionalized inorganic nanoparticles
Stefano Motta, Paulo Siani, Edoardo Donadoni, Giulia Frigerio, Laura Bonati, Cristiana Di Valentin
Abstract
A metadynamics study unravels the pH-triggered release mechanism and binding energy of the doxorubicin drug to TiO 2 nanoparticles functionalized with TETT ligands.
Topics & Concepts
MetadynamicsNanoparticleDrug deliverySurface modificationRobustness (evolution)NanotechnologyIn silicoMaterials scienceDrugRational designChemistryCombinatorial chemistryMolecular dynamicsComputational chemistryPhysical chemistryGenePsychologyBiochemistryPsychiatrynanoparticles nucleation surface interactionsMesoporous Materials and CatalysisSpectroscopy and Quantum Chemical Studies