Generalized-ensemble simulations of the human parathyroid hormone fragment PTH(1-34) |
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Authors: | Hansmann Ulrich H E |
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Institution: | Department of Physics, Michigan Technological University, Houghton, Michigan 49931-1295, USA. hansmann@mtu.edu |
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Abstract: | 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 to the crystal structure of less than 1 A are found. Finally, we discuss limitations of our implicit solvent model. |
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