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. 2011 Jan 4;108(4):1343–1348. doi: 10.1073/pnas.1009362108

Table 1.

Free energies, enthalpies, and entropies at 300 K of partitioning of single peptides between the Lo and Ld phases

ΔGLo/Ld* ΔHLo/Ld -TΔSLo/Ld
WALP23 −63 ± 8 −594 ± 47 531 ± 48
WALP31 −58 ± 8 −276 ± 33 218 ± 34

All values are in kJ mol-1.

*ΔGLo/Ld was obtained from TI simulations.

ΔHLo/Ld was estimated from the system’s potential energy, and -TΔSLo/Ld = ΔGLo/Ld - ΔHLo/Ld. Standard errors are given (see SI Appendix). Note, the decomposition of the free energy into enthalpy and entropy, and thus the absolute values of ΔHLo/Ld and ΔSLo/Ld, should be interpreted at a qualitative level (see SI Appendix).