Generalized-Ensemble Simulations of the Human Parathyroid Hormone Fragment PTH(1-34)

A generalized-ensemble technique, multicanonical sampling, is used to study the folding of a 34-residue human parathyroid hormone fragment. An all-atom model of the peptide is employed and the protein-solvent interactions are approximated by an implicit solvent. Our results demonstrate that generalized-ensemble simulations are well suited to sample low-energy structures of such large polypeptides. Configurations with a root-mean-square deviation (rmsd) to the crystal structure of less than one \AA are found. Finally, we discuss limitations of our implicit solvent model.Comment: To appear in J. Chem. Phy