Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding

@inproceedings{Marchiori2013CoarseGrainedMolecularMO,
  title={Coarse-Grained/Molecular Mechanics of the TAS2R38 Bitter Taste Receptor: Experimentally-Validated Detailed Structural Prediction of Agonist Binding},
  author={Alessandro Marchiori and Luciana Capece and Alejandro Giorgetti and Paolo Gasparini and Maik Behrens and Paolo Carloni and Wolfgang Meyerhof},
  booktitle={PloS one},
  year={2013}
}
Bitter molecules in humans are detected by ∼25 G protein-coupled receptors (GPCRs). The lack of atomic resolution structure for any of them is complicating an in depth understanding of the molecular mechanisms underlying bitter taste perception. Here, we investigate the molecular determinants of the interaction of the TAS2R38 bitter taste receptor with its agonists phenylthiocarbamide (PTC) and propylthiouracil (PROP). We use the recently developed hybrid Molecular Mechanics/Coarse Grained (MM… CONTINUE READING
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