title: Histamine tautomerism and its mode of action.
abstract: An established combination of quantum mechanical calculations and molecular dynamics simulations (Worth, C.A., King, P.M. and Richards, W.G. (1989) Biochim. Biophys. Acta 993, 134-136; Cieplak, P., Singh, U.C. and Kollman, P.A. (1987) Int. J. Quant. Chem. QBS14, 65-74; Reynolds, C.A., King, P.M. and Richards, W.G. (1988) Nature 334, 80-82) has been used to calculate the tautomer ratios of histamine species in aqueous solution. The results are in good agreement with experiment and provide a bridge between experimental data and earlier theoretical calculations.
authors.affiliation: Oxford Centre for Molecular Science, U.K.
authors.forename: G A
authors.initials: GA
authors.lastname: Worth
authors.forename: P M
authors.initials: PM
authors.lastname: King
authors.forename: W G
authors.initials: WG
authors.lastname: Richards
mesh_terms: D002151:Calorimetry; D006632:Histamine / Q000737:chemistry*; D007536:Isomerism; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D006632:Histamine