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 to the crystal structure of less than 1 A are found. Finally, we discuss limitations of our implicit solvent model.
Hansmann
Ulrich H E
UH
Department of Physics, Michigan Technological University, Houghton, Michigan 49931-1295, USA. hansmann@mtu.edu
D006801:Humans; D008958:Models, Molecular; D011487:Protein Conformation; D019379:Teriparatide / Q000737:chemistry*; D013816:Thermodynamics
D019379:Teriparatide