Unfolding the conformational behavior of peptide dendrimers: insights from molecular dynamics simulations.

@article{Filipe2011UnfoldingTC,
  title={Unfolding the conformational behavior of peptide dendrimers: insights from molecular dynamics simulations.},
  author={Luis Filipe and Miguel Machuqueiro and Ant{\'o}nio M. Baptista},
  journal={Journal of the American Chemical Society},
  year={2011},
  volume={133 13},
  pages={
          5042-52
        }
}
We present here the first comprehensive structural characterization of peptide dendrimers using molecular simulation methods. Multiple long molecular dynamics simulations are used to extensively sample the conformational preferences of five third-generation peptide dendrimers, including some known to bind aquacobalamine. We start by analyzing the compactness of the conformations thus sampled using their radius of gyration profiles. A more detailed analysis is then performed using dissimilarity… CONTINUE READING
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