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Energetic and Structural Consequences of Desolvation/Solvation Barriers to Protein Folding/Unfolding Assessed from Experimental Unfolding Rates

Facultad de Ciencias, Departamento de Quimica Fisica, 18071-Granada, Spain

Correspondence: Address reprint requests and inquiries to Jose M. Sanchez-Ruiz, Tel.: 34-958-243-189; E-mail: sanchezr{at}ugr.es.

Theoretical work has suggested the existence of solvation/desolvation barriers in protein folding/unfolding processes. We propose that the energetic and structural consequences of such barriers for the folding transition state can be assessed from experimental unfolding rates using well-established structure-energetics relationships. For a set of proteins of size within the 60–130 number-of-residues range, we find energetic effects associated to solvation/desolvation on the order of 10² kJ/mol. This supports that the folding transition states may be characterized by large networks of water-unsatisfied, broken internal contacts. In terms of buried surface, we estimate the typical network size to be on the order of several thousands of ², or 50% of the total change in accessible surface area upon unfolding. The analyses reported here thus suggest a clear structural picture for the different energetic balance of native and folding transition states.

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