Quantum chemical calculations of IR spectra of heparin disaccharide subunits
Computational and Theoretical Chemistry（2022）
Abstract
•Various heparin and over-sulphated chondroitin sulphate disaccharides were studied using the RHF /6-311G.•Correlations between structural and energetic parameters and IR spectra were discussed.•Comparative analysis of calculated IR spectra of heparin disaccharides and experimental IR spectrum of native heparin.•Chemometric modelling of IR spectra was performed to evaluate similarities of spectra between heparin disaccharides.
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Key words
IR spectroscopy,Heparin,Quality control,Molecular modelling,Quantum chemistry,Chemometrics
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