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Thermodynamics of - and ß-Structure Formation in Proteins

Complex Systems Division, Department of Theoretical Physics, Lund University, Lund, Sweden

Correspondence: Address reprint requests to A. Irbäck, Tel.: 46-46-222-3493; Fax: 46-46-222-9686; E-mail: anders{at}thep.lu.se.

An atomic protein model with a minimalistic potential is developed and then tested on an -helix and a ß-hairpin, using exactly the same parameters for both peptides. We find that melting curves for these sequences to a good approximation can be described by a simple two-state model, with parameters that are in reasonable quantitative agreement with experimental data. Despite the apparent two-state character of the melting curves, the energy distributions are found to lack a clear bimodal shape, which is discussed in some detail. We also perform a Monte Carlo-based kinetic study and find, in accord with experimental data, that the -helix forms faster than the ß-hairpin.

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