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Institute for Research in Biomedicine
Istituto di Ricerca in Biomedicina

Via Vincenzo Vela 6 - CH-6500 Bellinzona
Tel. +41 91 820 0300 - Fax +41 91 820 0302 - info [at] irb [dot] usi [dot] ch

In silico equilibrium protein folding experiments

Research area: Computational Structural Biology

Associate members: Andrea Cavalli

Status: In progress

The process of how proteins reach their native basin of structures is poorly understood and constitutes an important problem in molecular biology. This process is called the protein folding problem, and is generally thought to proceed through large, concerted changes in structure.

In this project, we are studying the folding of two small proteins: the WW domain of Pin1 and Porcine peptide YY. These studies are carried out using molecular simulation combined with exact nuclear Overhauser enhancement data and/or chemical shift data obtained at multiple temperatures measured in the groups of collaborators Prof. Riek at the ETH in Zürich or Prof. Zerbe University of Zürich. Specifically, we are integrating all the experimental data with one simulation to obtain a full, thermodynamic and structural description of the protein folding process.