Fig. 3

(a) Schematic of the vibronic structure of Ladarixin and the considered electronic/vibrational transitions upon laser field excitation in the electric/magnetic dipole approximation. (b) Schematic illustration of the considered vibrational mode of the Ladarixin molecule dominated by the \(\mathrm{C=O}\) stretching, indicated by red circle. The blue arrows and \((^*)\) indicate the displacement vectors and chiral center of the Ladarixin molecule, respectively. (c) Conformational basins of pure R-Ladarixin enantiomer dissolved in water as obtained by projecting the MD-generated cartesian coordinates of aqueous Ladarixin onto the first two eigenvectors of the all-atom covariance matrix, calculated at temperature \(T = 298\) K. Note the presence of two distinct relevant conformation state basins in equilibrium, denoted as \(b_{\textrm{k}}\), where \(\textrm{k} =1,2\). (d) Temporal evolution of electric/magnetic transition dipole moment moduli \(|\textbf{d}_{12}|\), \(|\textbf{m}_{12}|\) and the chiral projection \(|\textbf{d}_{12} \cdot \textbf{m}_{12}|\) of a single Ladarixin molecule in the \(b_1\) conformation state calculated at each frame (expressed in nanoseconds) of MD simulations complemented with PMM calculations. A cubic simulation box with a volume of 27 \(\textrm{nm}^3\) was employed in the numerical MD simulations.