An Analytical Study of the Interplay between Geometrical and Energetic Effects in Protein Folding

We introduce a Gaussian filament with a C${}_{\alpha}$ structure-based (G\={o}) potential as a new theoretical scheme based on a Hamiltonian approach. This model takes into account geometrical information in a realistic fashion without the need of phenomenological descriptions. In order to make this model more appropriate for comparison with protein folding simulations and experiments, we introduce a many-body interaction into the potential term to enhance cooperativity. We apply our new analytical model to a $\beta$-hairpin type peptide and compare our results with a molecular dynamics simulation of a structure-based model. those comparisons successfully give the quantification of the interplay between geometrical and energetic effects.