Structure of Met-enkephalin in explicit aqueous solution using replica exchange molecular dynamics.

@article{Sanbonmatsu2002StructureOM,
  title={Structure of Met-enkephalin in explicit aqueous solution using replica exchange molecular dynamics.},
  author={Karissa Y. Sanbonmatsu and Angel E. Garc{\'i}a},
  journal={Proteins},
  year={2002},
  volume={46 2},
  pages={225-34}
}
Replica exchange molecular dynamics (MD) simulations of Met-enkephalin in explicit solvent reveal helical and nonhelical structures. Four predominant structures of Met-enkephalin are sampled with comparable probabilities (two helical and two nonhelical). The energy barriers between these configurations are low, suggesting that Met-enkephalin switches easily between configurations. This is consistent with the requirement that Met-enkephalin be sufficiently flexible to bind to several different… CONTINUE READING

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References

Publications referenced by this paper.
Showing 1-10 of 33 references

The kinetics of water penetration and escape in proteins

  • AE Garcı́a, G. Hummer
  • Biophys J 2000;78:P2323
  • 2000

Multicanonical algorithms for 1st order phase-transitions

  • BA Berg, T. Neuhaus
  • Physics Letters B
  • 1999

Calculation of the Phi-Psi maps for alanyl and glycyl dipeptides with different additive and non-additive molecular mechanical models

  • WD Cornell, JW Caldwell, PA. Kollman
  • J de Chimie Phys et de Physico-Chimie Biol
  • 1997

Multibasin dynamics of a protein in a crystal environment

  • AE Garcı́a, R Blumenfeld, G Hummer, JA. Krumhansl
  • Physica D
  • 1997

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