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. 2022 Oct 18;7(43):38448–38458. doi: 10.1021/acsomega.2c03671

Table 1. Binding Free Energy (ΔG), Entropy (ΔS), and Enthalpy (ΔH) of Gemifloxacin, Paromomycin, Streptomycin, and Tobramycin with FmtA Calculated from Our Own N-Layered Integrated Molecular Orbital and Molecular Mechanics (ONIOM) Method Using B3LYP/6-311G (d,p): AMBER.

complex ΔG (kcal/mol) ΔH (kcal/mol) ΔS (cal/mol/K)
FmtA–gemifloxacin –49.52 –68.99 –65.28
FmtA–paromomycin –50.45 –69.22 –62.94
FmtA–streptomycin –47.59 –65.32 –59.45
FmtA–tobramycin –45.23 –64.08 –63.23