QUANTUM CHEMICAL CALCULATIONS OF ASPARTIC ACID AND ASPARAGINE: HOMO AND LUMO ANALYSIS
Abstract
Aspartic acid and asparagine are biologically important amino acids that play essential roles in metabolic pathways, protein biosynthesis, and cellular signaling. In this study, quantum chemical calculations were performed to investigate the electronic structures of aspartic acid and asparagine, with particular emphasis on the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) energies. Density Functional Theory (DFT) methods were applied using the B3LYP functional with the 6-31G(d,p) basis set. Geometry optimization and frontier molecular orbital analysis were carried out to evaluate molecular stability, chemical reactivity, and electron transfer properties. The calculated HOMO-LUMO energy gap indicates that asparagine exhibits greater kinetic stability, while aspartic acid demonstrates relatively higher chemical reactivity. The obtained results provide valuable insights into the electronic behavior of these amino acids and their potential interactions in biochemical systems.
Keywords
Aspartic acid, Asparagine, Quantum chemistry, HOMO, LUMO, DFT, Molecular orbitals
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