. 2023 Nov 13;8(47):44820–44830. doi: 10.1021/acsomega.3c06006

Table 5. Computed Gas- and Aqueous-Phase Gibbs’ Free Energy of Binding of Tryptophan and Polymer Crowders Using the M06-2X Functional, SMD implicit solvation, and 6-31+G(d,p) Basis Set^a.

components of Gibbs’ free energy	dextran	ficoll	PVP	PEG
Δ_bindG° (g)	–4.0	1.0	–6.3	7.7
Δ_solvG° (Trp)	–16.3	–16.3	–16.3	–16.3
Δ_solvG° (X)	–87.3	–124.3	–69.3	–21.5
Δ_solvG° (ind X)	–101.3	–140.0	–79.6	–36.9
ΔΔ_solvG°	2.3	1.4	6.5	1.1
Δ_bindG° (aq)	–1.7	2.4	0.2	8.8

A zwitterionic form of the tryptophan was taken for the study. Following Scheme 1, the (Δ_bindG° (g), (Δ_bindG° (aq), and ΔΔ_solvG° quantities were calculated using eqs 8–10, respectively.

Table 5. Computed Gas- and Aqueous-Phase Gibbs’ Free Energy of Binding of Tryptophan and Polymer Crowders Using the M06-2X Functional, SMD implicit solvation, and 6-31+G(d,p) Basis Seta.

Table 5. Computed Gas- and Aqueous-Phase Gibbs’ Free Energy of Binding of Tryptophan and Polymer Crowders Using the M06-2X Functional, SMD implicit solvation, and 6-31+G(d,p) Basis Set^a.