Table 3:

Decomposition of the average energy difference between randomly selected compact and extended structures of CLN025 mini-protein. $\Delta E=E_{compact}-E_{extended}$ (kcal/mol). Standard error of the mean is shown next to each of the values. Here $\Delta \Delta E=\Delta E(TIP4P∕Ew)-\Delta E(TIP3P)$. The small difference, < 1 kcal/mol, in $\Delta E$ for protein-protein interactions is the consequence of the finite strength of positional restraints used in the simulation, and is not relevant to the following discussion.

Interaction	$\Delta E$ (kcal/mol)
	TIP3P	TIP4P/Ew	$\Delta \Delta E$
Solvent-Solvent
Water-Water	−68.9 ± 1.3	−35.2 ± 1.5	+33.7 ± 2.0
Ion-Solvent	−18.8 ± 1.5	−38.8 ± 1.8	−20.0 ± 2.3
Protein-Solvent	+206.5 ± 1.2	+216.5 ± 1.5	+ 10.0 ± 1.9
Protein-Protein	−120.1 ± 0.1	−119.7 ± 0.1	+0.4 ± 0.1
Total	−1.3 ± 0.9	+22.8 ± +1.1	+24.1 ± 1.4