Table 1.

Key folding thermodynamic parameters of β-hairpins at 270 K.

	ΔG (kcal/mol)		ΔU (kcal/mol)		ΔS (cal/mol/K)		Tm (K)
	MD	Expra	MD	Expr	MD	Expr	MD	Expr
HP5A	0.35 ± 0.1	0.82 ± 0.4	−2.4 ± 0.4		−7.6 ± 4	—	<270	<27346
GB1p	−0.44 ± 0.3	−0.8 ± 0.6	−9.9 ± 0.8	−11.615	−38 ± 4	−3915	~273	<27846
				−12.6 ± 1.218		−43 ± 418		293 ± 4.318
GB1m3	−1.3 ± 0.2	−1.1 ± 0.2	—	—	~−7.6	—	~330	333 ± 246

Standard errors were estimated based on the differences calculated using first and second half of the production ensembles (last 60 ns of REX-MD).

^aEstimated based on the folded population as ΔG = −RT ln p_f/(1 − p_f)^15,18,46. Uncertainties are estimated using the range of reported p_f.