title: How Far Does a Receptor Influence Vibrational Properties of an Odorant?
abstract: The biophysical mechanism of the sense of smell, or olfaction, is still highly debated. The mainstream explanation argues for a shape-based recognition of odorant molecules by olfactory receptors, while recent investigations suggest the primary olfactory event to be triggered by a vibrationally-assisted electron transfer reaction. We consider this controversy by studying the influence of a receptor on the vibrational properties of an odorant in atomistic details as the coupling between electronic degrees of freedom of the receptor and the vibrations of the odorant is the key parameter of the vibrationally-assisted electron transfer. Through molecular dynamics simulations we elucidate the binding specificity of a receptor towards acetophenone odorant. The vibrational properties of acetophenone inside the receptor are then studied by the polarizable embedding density functional theory approach, allowing to quantify protein-odorant interactions. Finally, we judge whether the effects of the protein provide any indications towards the existing theories of olfaction.
authors.affiliation: Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
authors.forename: Anna
authors.initials: A
authors.lastname: Reese
authors.affiliation: Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
authors.forename: Nanna Holmgaard
authors.initials: NH
authors.lastname: List
authors.affiliation: Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
authors.forename: Jacob
authors.initials: J
authors.lastname: Kongsted
authors.affiliation: Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense M, Denmark.
authors.forename: Ilia A
authors.initials: IA
authors.lastname: Solov'yov
mesh_terms: D000098:Acetophenones / Q000737:chemistry; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D003545:Cysteine / Q000737:chemistry; D004583:Electrons; D006801:Humans; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D009812:Odorants; D018034:Olfactory Receptor Neurons / Q000378:metabolism*; D055355:Opsins / Q000737:chemistry; D000439:Pentanols / Q000737:chemistry; D018035:Receptors, Odorant / Q000378:metabolism; D012903:Smell / Q000502:physiology*; D013055:Spectrophotometry, Infrared; D014443:Tyrosine / Q000737:chemistry; D014732:Vibration
chemical_list: D000098:Acetophenones; D055355:Opsins; D000439:Pentanols; D018035:Receptors, Odorant; D014443:Tyrosine; D003545:Cysteine; C038699:acetophenone