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. 2013 Nov 15;9(12):5718–5733. doi: 10.1021/ct400628h

Table 4. Critical Temperatures (Tc) of Heat-Capacity Curves and the Heat-Capacity Value at Tc (Cv,c) in Units of R for the Ala16 Nested Simulations with α-Helix and β-Hairpin Secondary Structure Bias, Using the Hard Cutoff (Hard) and Lennard-Jones Type vdW Modelsa.

Critical Temperature Data (°C)
  Tchard TcLJlearnt TcLJCHARMM TcLJAMBER Tcexp
α-helix 130 70 0 150 0–30
β-hairpin 10 40 20 30
Heat-Capacity Data (R)
  Cv,chard Cv,cLJlearnt Cv,cLJCHARMM Cv,cLJAMBER Cv,cexp
α-helix 170 130 90 80 100–200
β-hairpin 67 63 43 47
a

Approximate experimental values (exp) are taken from ref (74).