Protein-folding simulations in generalized ensembles

We demonstrate that modern simulation techniques such as the generalized-ensemble approach allow one to study secondary structure formation and folding in peptides and small proteins. Two systems are investigated. For the simple artificial peptide, Ala10-Gly5-Ala10, we research the relation between helix formation and folding. The 36-residue villin headpiece peptide HP-36 is used to study the structure prediction of proteins with our techniques. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002

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