A critical assessment of force field accuracy against NMR data for cyclic peptides containing β-amino acids.

@article{Paissoni2018ACA,
  title={A critical assessment of force field accuracy against NMR data for cyclic peptides containing β-amino acids.},
  author={C. Paissoni and F. Nardelli and S. Zanella and F. Curnis and L. Belvisi and G. Musco and M. Ghitti},
  journal={Physical chemistry chemical physics : PCCP},
  year={2018},
  volume={20 23},
  pages={
          15807-15816
        }
}
Hybrid cyclic α/β-peptides, in which one or more β-amino acids are incorporated into the backbone, are gaining increasing interest as potential therapeutics, thanks to their ability to achieve enhanced binding affinities for a biological target through pre-organization in solution. The in silico prediction of their three dimensional structure through strategies such as MD simulations would substantially advance the rational design process. However, whether the molecular mechanics force fields… Expand
2 Citations
Applications of Molecular Dynamics Simulation in Structure Prediction of Peptides and Proteins
  • 12
Glycan-induced protein dynamics in human norovirus P dimers depend on virus strain and deamidation status
  • 3
  • PDF

References

SHOWING 1-10 OF 72 REFERENCES
Toward structure prediction of cyclic peptides.
  • H. Yu, Yu-Shan Lin
  • Chemistry, Medicine
  • Physical chemistry chemical physics : PCCP
  • 2015
  • 26
  • PDF
Are current molecular dynamics force fields too helical?
  • 332
  • PDF
Residue-Specific Force Field (RSFF2) Improves the Modeling of Conformational Behavior of Peptides and Proteins.
  • 20
Structure determination of a flexible cyclic peptide based on NMR and MD simulation 3J-coupling.
  • 9
Structure and dynamics of the homologous series of alanine peptides: a joint molecular dynamics/NMR study.
  • 230
...
1
2
3
4
5
...