Computational and experimental insights into the spectroscopy, electronic states, and molecular docking of (2S)-2,6-diaminohexanoic acid [DAHA].

ABSTRACT: This paper presents a theoretical analysis of the L-Lysine molecule using the DFT (density functional theory) method with a 6-311+ + G(d,p) basis set, a quantum-mechanical atomistic simulation method. The research encompasses the analysis of optimized chemical structure, vibrations, FMO, ELF, NLO, RDG, etc., to study the molecule's intensive properties, stability, and other biological activities. IR and UV spectra were analysed for the spectrochemical study, and the VEDA program was used to determine the PED values. The chemical reactivity of the molecule was identified through analysis of the Frontier molecular orbitals, Fukui, and molecular electrostatic potential. The electron localization function and reduced density gradient were determined to understand bonding and electronic structu

SUBMITTER: Amna Sherin T 

PROVIDER: S-EPMC12123746 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature