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Table 6 Polarizability (Å 3 ), dipole moment (Debye) and Gibbs free energy of solvation ΔG solv (kcal/mol) values of the PCU-lactam and PCU-lactone models [B3LYP/6-311G(d,p)]

From: Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

Compound

α (Å 3 )

μ (Debye)

ΔG solv

(kcal/mol)

PCU-lactam

81.218

6.4726

−17.925

PCU-lactim

81.663

3.5616

−17.085

PCU-lactone

79.324

1.2617

−8.893

  1. ∆Gsolv = Gibbs free energy of solvation, α = Polarizability, μ = Dipole moment.
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Journal of Biomedical Science

ISSN: 1423-0127