Coarse-grained peptide modeling using a systematic multiscale approach.

@article{Zhou2007CoarsegrainedPM,
  title={Coarse-grained peptide modeling using a systematic multiscale approach.},
  author={Jian Zhou and Ian F. Thorpe and Sergey Izvekov and Gregory A. Voth},
  journal={Biophysical journal},
  year={2007},
  volume={92 12},
  pages={
          4289-303
        }
}
A systematic new approach to derive multiscale coarse-grained (MS-CG) models has been recently developed. The approach employs information from atomistically detailed simulations to derive CG forces and associated effective potentials. In this work, the MS-CG methodology is extended to study two peptides representing distinct structural motifs, alpha-helical polyalanine and the beta-hairpin V(5)PGV(5). These studies represent the first known application of this approach to peptide systems. Good… CONTINUE READING

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DL_POLY. CCLRC Daresbury Laboratory, Daresbury, Warrington, UK

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