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. 2020 Aug 24;6(8):e04720. doi: 10.1016/j.heliyon.2020.e04720

Table 12.

Calculated change in entropy by using Quasi-harmonic approximation with CPPTRAJ at 298.15 K for 100 ns.

Systems Translational Rotational Vibrational Total
T∗Complex 16.41 16.52 2721.55 2754.49
T∗Receptor 16.39 16.50 2678.32 2711.22
T∗Ligand 13.01 10.66 30.87 54.54
TΔS -12.99 -10.64 12.35 -11.28