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
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DOI: 10.1016/j.molstruc.2021.130397
Abstract: Abstract Spectroscopic, electronic and chemical properties and molecular docking simulations of ethyl-2-(4-ethoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxyphenyl)-2,3-dihydro-5H-[1,3] thiazolo [3,2-a]pyrimidine-6-carboxylate (EMTP) have been extensively studied and discussed on DFT calculations. Using potential energy scans for various rotable bonds to obtain the… read more here.
Keywords: reactivity studies; structural reactivity; pyrimidine carboxylate; modeling dft ... See more keywords