Investigation of the reactivity properties of a thiourea derivative with anticancer activity by DFT and MD simulations
Y. Sheena Mary, Y. Shyma Mary, Anna Bielenica, Stevan Armaković, Sanja J. Armaković, Vivek Chandramohan, Manjunath Dammalli, Vivek Chandramohan, Manjunath Dammalli
Topics & Concepts
Molecular dynamicsChemistryComputational chemistryThioureaDensity functional theoryReactivity (psychology)MoleculePhysical chemistryOrganic chemistryAlternative medicinePathologyMedicineFree Radicals and AntioxidantsMetal complexes synthesis and propertiesComputational Drug Discovery Methods