Protein folding in silico: an overview

Understanding the mechanism that drives a protein into its unique, biologically active structure, and predicting this structure and the proteinʹs corresponding function from knowledge about its amino acid sequence, is called the protein-folding problem. The inherent difficulties in solving experimentally a proteinʹs tertiary structure only amplify the problem. Whereas it takes only hours to days to determine an amino acid sequence, for example, it would take months to years to discover its corresponding 3D shape by X-ray crystallography or nuclear magnetic resonance experiments. Equally challenging are experiments that explore folding process kinetics and dynamics. In short, efficient computational methods could help us tackle the protein-folding problem.