Computer simulation studies of the small blocked tri-peptide, [math] NHMe, in aqueous solution and in the gas phase at T = 300K and T = 600K are performed. The temperature dependence of and quantum effects on the free energy surface for folding the peptide are determined by umbrella sampling techniques using the distance between the amide hydrogen of N-terminus blocking group and the esteric oxygen of C-terminus blocking group as the volumetric reaction coordinate.
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Samuelson et al. (1997) studied this question.