Wrapping and unwrapping an indicaxanthin molecule: A computational approach

A Grassi and GM Lombardo and F Punzo, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1191, 113028 (2020).

DOI: 10.1016/j.comptc.2020.113028

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.

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