Peptide conformational preferences in osmolyte solutions: transfer free energies of decaalanine.

@article{Kokubo2011PeptideCP,
  title={Peptide conformational preferences in osmolyte solutions: transfer free energies of decaalanine.},
  author={Hironori Kokubo and Char Y Hu and B. Montgomery Pettitt},
  journal={Journal of the American Chemical Society},
  year={2011},
  volume={133 6},
  pages={1849-58}
}
The nature in which the protecting osmolyte trimethylamine N-oxide (TMAO) and the denaturing osmolyte urea affect protein stability is investigated, simulating a decaalanine peptide model in multiple conformations of the denatured ensemble. Binary solutions of both osmolytes and mixed osmolyte solutions at physiologically relevant concentrations of 2:1 (urea:TMAO) are studied using standard molecular dynamics simulations and solvation free energy calculations. Component analysis reveals the… CONTINUE READING

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