A new multiscale algorithm and its application to coarse-grained peptide models for self-assembly.

@article{Carmichael2012ANM,
  title={A new multiscale algorithm and its application to coarse-grained peptide models for self-assembly.},
  author={Scott P Carmichael and M. Scott Shell},
  journal={The journal of physical chemistry. B},
  year={2012},
  volume={116 29},
  pages={8383-93}
}
Peptide self-assembly plays a role in a number of diseases, in pharmaceutical degradation, and in emerging biomaterials. Here, we aim to develop an accurate molecular-scale picture of this process using a multiscale computational approach. Recently, Shell (Shell, M. S. J. Chem. Phys. 2008, 129, 144108-7) developed a coarse-graining methodology that is based on a thermodynamic quantity called the relative entropy, a measure of how different two molecular ensembles behave. By minimizing the… CONTINUE READING

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