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