Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation.

@article{Bai2014MolecularMS,
  title={Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation.},
  author={Qifeng Bai and Yulin Shen and Nengzhi Jin and Huanxiang Liu and Xiaojun Yao},
  journal={Biochimica et biophysica acta},
  year={2014},
  volume={1840 7},
  pages={2128-38}
}
BACKGROUND The smoothened (SMO) receptor, one of the Class F G protein coupled receptors (GPCRs), is an essential component of the canonical hedgehog signaling pathway which plays a key role in the regulation of embryonic development in animals. The function of the SMO receptor can be modulated by small-molecule agonists and antagonists, some of which are potential antitumour agents. Understanding the binding mode of an antagonist in the SMO receptor is crucial for the rational design of new… CONTINUE READING
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References

Publications referenced by this paper.
Showing 1-10 of 70 references

Harmar, International Union of Pharmacology

  • S. M. Foord, T. I. Bonner, +4 authors A.J.M. Spedding
  • XLVI. G proteincoupled receptor list, Pharmacol…
  • 2005
Highly Influential
13 Excerpts

From metadynamics to dynamics

  • J. Li, A. L. Jonsson, T. Beuming, J. C. Shelley, G. A. Voth
  • Phys . Rev . Lett .
  • 2013

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