Free energy landscapes of peptides by enhanced conformational sampling.

@article{Nakajima2000FreeEL,
  title={Free energy landscapes of peptides by enhanced conformational sampling.},
  author={Nobuyuki Nakajima and Junichi Higo and Akinori Kidera and Haruki Nakamura},
  journal={Journal of molecular biology},
  year={2000},
  volume={296 1},
  pages={
          197-216
        }
}
The free energy landscapes of peptide conformations in water have been observed by the enhanced conformational sampling method, applying the selectively enhanced multicanonical molecular dynamics simulations. The conformations of the peptide dimers, -Gly-Gly-, -Gly-Ala-, -Gly-Ser-, -Ala-Gly-, -Asn-Gly-, -Pro-Gly-, -Pro-Ala-, and -Ala-Ala-, which were all blocked with N-terminal acetyl and C-terminal N-methyl groups, were individually sampled with the explicit TIP3P water molecules. From each… CONTINUE READING
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