On the Molecular Modeling Analyses of Novel HIV-1 Protease Inhibitors Based on Modified Chitosan Dimer

Table 2

Calculated heat of formation, heat capacity, enthalpy, entropy, and free energy for the different positions of the structure calculated at PM3 semiempirical quantum mechanical method at 298 Kelvin.

Structure; (position)	Heat of formation; (Kcal/mol)	Heat capacity (cal/mol/Kelvin)	Enthalpy (Kcal/mol)	Entropy (cal/mol/Kelvin)	Free energy; (Kcal/mol)
2	−478.205	127.305	21.187	211.767	−303.852
3	−435.505	128.232	21.361	214.734	−257.868
2′	−474.336	128.479	21.573	214.923	−300.924
3′	−431.279	128.250	21.197	209.766	−252.162