A HF and DFT approach was performed to shed light over the energy favourable configurations and conformations of indicaxanthin, a powerful antioxidant belonging to the vast family of betalains. By performing a Molecular Dynamics study in the Molecular Mechanics framework, the most hindered reasons for this energy rank were interpreted and explained.
Wrapping and unwrapping an indicaxanthin molecule: A computational approach
Grassi A.;Lombardo G. M.;Punzo F.
2020-01-01
Abstract
A HF and DFT approach was performed to shed light over the energy favourable configurations and conformations of indicaxanthin, a powerful antioxidant belonging to the vast family of betalains. By performing a Molecular Dynamics study in the Molecular Mechanics framework, the most hindered reasons for this energy rank were interpreted and explained.File in questo prodotto:
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