An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations
G. Venkatesh, Yudibeth Sixto‐López, P. Vennila, Y. Sheena Mary, José Correa‐Basurto, Y. Shyma Mary, A. Manikandan
Topics & Concepts
ChemistryMolecular dynamicsMolecular orbitalMoleculeIntermolecular forceComputational chemistryCluster (spacecraft)MetalBasis setDocking (animal)Density functional theoryChemical physicsOrganic chemistryProgramming languageNursingMedicineComputer scienceMetal complexes synthesis and propertiesComputational Drug Discovery MethodsNanoparticle-Based Drug Delivery