Theoretical-computational modelling of the L-alanine CD spectrum in water

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.

Automated summary

We present an advanced theoretical-computational approach to simulate the electronic circular dichroism spectrum of the smallest chiral amino acid in water solution. The calculation results, compared with experimental data, demonstrate the effectiveness of our approach.