Modeling the DFT structural and reactivity studies of a pyrimidine -6-carboxylate derivative with reference to its wavefunction-dependent, MD simulations and evaluation for potential antimicrobial activity
M. Smitha, Y. Sheena Mary, Y. Shyma Mary, Y. Shyma Mary, Y. Shyma Mary, Goncagül Serdaroğlu, Papia Chowdhury, Meenakshi Rana, H. Umamahesvari, B.K. Sarojini, B.J. Mohan, Rani Pavithran
Topics & Concepts
ChemistryComputational chemistryDocking (animal)Conformational isomerismNatural bond orbitalMolecular dynamicsHydrogen bondCarboxylatePyrimidineMolecular modelDelocalized electronStereochemistryDensity functional theoryMoleculeOrganic chemistryMedicineNursingSynthesis and biological activitySynthesis and Biological EvaluationBioactive Compounds and Antitumor Agents