title: Molecular dynamics simulations of water/mucus partition coefficients for feeding stimulants in fish and the implications for olfaction.
abstract: The odorant partition coefficient is a physicochemical property that has been shown to dramatically influence odorant deposition patterns in the mammalian nose, leading to a chromatographic separation of odorants along the sensory epithelium. It is unknown whether a similar phenomenon occurs in fish. Here we utilize molecular dynamics simulations, based on a simplified molecular model of olfactory mucus, to calculate water/mucus partition coefficients for amino acid odorants (alanine, glycine, cysteine, and valine) that are known to elicit feeding behavior in fish. Both fresh water and salt water environments are considered. In fresh water, all four amino acids prefer the olfactory mucus phase to water, and the partition coefficient is shown to correlate with amino acid hydrophobicity. In salt water, a reversal in odorant partitioning is found, where each of the feeding stimulants (except glycine) prefer the water phase to olfactory mucus. This is due to the interactions between the salt ions and the odorant molecules (in the water phase), and between the salt and simplified mucin (in the olfactory mucus phase). Thus, slightly different odorant deposition patterns may occur in the fish olfactory organ in fresh and salt water environments. However, in both underwater environments we found that the variation of the water/mucus odorant partition coefficient is approximately one order of magnitude, in stark contrast to air/mucus odorant partition coefficients that can span up to six orders of magnitude. We therefore anticipate relatively similar deposition patterns for most amino acid odorants in the fish olfactory chamber. Thus, in contrast to terrestrial species, living in an underwater environment may preclude appreciable chromatographic odorant separation that may be used for spatial coding of odor identity across the olfactory epithelium. This is consistent with the reported lack of spatial organization of olfactory receptor neurons in the fish olfactory epithelium.
authors.affiliation: Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania, United States of America ; Applied Research Laboratory, The Pennsylvania State University, University Park, Pennsylvania, United States of America.
authors.forename: Alex D
authors.initials: AD
authors.lastname: Rygg
authors.forename: Adri C T
authors.initials: AC
authors.lastname: van Duin
authors.forename: Brent A
authors.initials: BA
authors.lastname: Craven
mesh_terms: D000818:Animals; D005399:Fishes; D056004:Molecular Dynamics Simulation; D009093:Mucus / Q000737:chemistry*; D009812:Odorants / Q000032:analysis; D018035:Receptors, Odorant / Q000378:metabolism; D014867:Water / Q000737:chemistry*
chemical_list: D018035:Receptors, Odorant; D014867:Water
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