Folding of the villin headpiece subdomain from random structures. Analysis of the charge distribution as a function of pH.

@article{Ripoll2004FoldingOT,
  title={Folding of the villin headpiece subdomain from random structures. Analysis of the charge distribution as a function of pH.},
  author={Daniel R. Ripoll and Jorge A. Vila and Harold A. Scheraga},
  journal={Journal of molecular biology},
  year={2004},
  volume={339 4},
  pages={
          915-25
        }
}
The structure of the 36 residue villin headpiece subdomain is investigated with the electrostatically driven Monte Carlo method. The ECEPP/3 (Empirical Conformational Energy Program for Peptides) force field, plus two different continuum solvation models, were used to describe the conformational energy of the chain with both blocked and unblocked N and C termini. A statistical analysis of an ensemble of ab initio generated conformations was carried out, based on a comparison with a set of ten… CONTINUE READING

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