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@INPROCEEDINGS{AlfonsoPrieto:884251,
      author       = {Alfonso-Prieto, Mercedes and Giorgetti, Alejandro and
                      Carloni, Paolo},
      title        = {{S}14- {A} computational view on coffee perception:
                      modeling and simulations of chemosensory receptors},
      reportid     = {FZJ-2020-03150},
      year         = {2020},
      abstract     = {Bitterness is an organoleptic quality commonly linked to
                      coffee. At low levels, bitterness may help to counteract
                      coffee acidity and is associated by consumers with the boost
                      they get from caffeine. On the contrary, at high levels,
                      bitterness can overpower the other flavors present in coffee
                      and produce rejection in consumers. The first step in bitter
                      taste perception is the detection of bitter molecules by
                      their target receptors in the tongue. Humans have
                      twenty-five bitter taste receptors (also known as taste 2
                      receptors or TAS2Rs) that are able to recognize around 1,000
                      different bitter compounds. Unraveling this complex
                      combinatorial code of receptor-ligand pairs at the molecular
                      level has been hindered by the lack of experimental
                      structures of bitter taste receptors. Hence, we combine
                      bioinformatics and multiscale molecular dynamics simulations
                      to generate models of receptor-ligand complexes and then
                      validate them by comparison with experimental mutagenesis
                      and ligand data. Our integrated computational- experimental
                      pipeline provides molecular insights into the ligand
                      selectivity determinants of bitter taste receptors. Such
                      information may offer clues for the design of new bitter
                      masking compounds and for the understanding of perceptual
                      differences across the population.},
      month         = {Sep},
      date          = {2019-09-11},
      organization  = {XXIXth Annual Meeting of the European
                       Chemoreception Research Organization,
                       Trieste (Italy), 11 Sep 2019 - 14 Sep
                       2019},
      subtyp        = {Invited},
      cin          = {IAS-5 / INM-9},
      cid          = {I:(DE-Juel1)IAS-5-20120330 / I:(DE-Juel1)INM-9-20140121},
      pnm          = {574 - Theory, modelling and simulation (POF3-574)},
      pid          = {G:(DE-HGF)POF3-574},
      typ          = {PUB:(DE-HGF)6},
      url          = {https://juser.fz-juelich.de/record/884251},
}