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

Table 3

Calculated heat of formation, heat capacity, enthalpy, entropy, and free energy as a function of temperate for the studied structure in position 2 calculated at PM3 semiempirical quantum mechanical method.

Temperature	Heat of formation; (Kcal/mol)	Heat capacity (cal/mol/Kelvin)	Enthalpy (Kcal/mol)	Entropy (cal/mol/Kelvin)	Free energy; (Kcal/mol)
200	−488.912	91.383	10481	168.676	−363.278
250	−483.890	109.564	15503	191.013	−332.432
300	−477.950	128.044	21443	212.621	−302.683
350	−471.090	146.259	28303	233.735	−274.002
400	−463.340	163.551	36053	254.407	−246.365
450	−454.757	179.507	44636	274.606	−219.750
500	−445.414	193.979	53979	294.281	−194.133