Here we present an advanced theoretical-computational approach to model the electronic circular dichroism (CD) spectrum of the smallest chiral amino acid in water solution. Combining quantum–mechanical calculations with molecular dynamics simulations the electronic and magnetic properties of L-alanine (L-Ala) in solution are obtained and compared with the corresponding experimental measurements in the same conditions. The calculation of the CD spectrum, in good agreement with the experimental data, revealed a remarkable dependence on the conformational behavior of the molecule in solution, which was properly treated by our approach.
Theoretical-computational modelling of the L-alanine CD spectrum in water / Chen, C. G.; Giustini, M.; Scipioni, A.; Amadei, A.; D'Abramo, M.. - In: COMPUTATIONAL AND THEORETICAL CHEMISTRY. - ISSN 2210-271X. - 1209:(2022), p. 113591. [10.1016/j.comptc.2022.113591]
Theoretical-computational modelling of the L-alanine CD spectrum in water
Chen C. G.;Giustini M.;Scipioni A.;D'Abramo M.
2022
Abstract
Here we present an advanced theoretical-computational approach to model the electronic circular dichroism (CD) spectrum of the smallest chiral amino acid in water solution. Combining quantum–mechanical calculations with molecular dynamics simulations the electronic and magnetic properties of L-alanine (L-Ala) in solution are obtained and compared with the corresponding experimental measurements in the same conditions. The calculation of the CD spectrum, in good agreement with the experimental data, revealed a remarkable dependence on the conformational behavior of the molecule in solution, which was properly treated by our approach.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
