. 2023 Sep 26;127(39):8285–8295. doi: 10.1021/acs.jpcb.3c02487

Table 1. Values of the Interaction Energy, E_int, in Kilojoules Per Mole Calculated in the Optimized Geometries Assumed at the End of the MD Run Performed by Two Enantiomers Studied for the Different Final Geometries and the Corresponding Θ Values.

site of interaction	(M)-HAE_int (kJ/mol)	Θ value (deg) for (M)-6H	(P)-HAE_int (kJ/mol)	Θ value (deg) for (P)-6H
minor groove	–167.9	–24.996°	– 181.5	31.857°
major groove	– 184.8	–28.955°	– 192.2	31.366°

Table 1. Values of the Interaction Energy, Eint, in Kilojoules Per Mole Calculated in the Optimized Geometries Assumed at the End of the MD Run Performed by Two Enantiomers Studied for the Different Final Geometries and the Corresponding Θ Values.