Comparison of the absolute free energiesa of the different conformations of the loops.
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Results under parm99 force field are given in Table S3.aΔE, internal energy, ΔE, Coulombic energy, ΔE, van der Waals energy, ΔE, polar solvation energy, ΔE, nonpolar solvation energy, ΔPB, enthalpy, ΔTS, solute entropy, ΔG, absolute free energy. All are in kcal/mol.
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2015-12-02
