Histamine tautomerism and its mode of action.
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.
Worth
G A
GA
Oxford Centre for Molecular Science, U.K.
King
P M
PM
Richards
W G
WG
D002151:Calorimetry; D006632:Histamine / Q000737:chemistry*; D007536:Isomerism; D011789:Quantum Theory; D013816:Thermodynamics
D006632:Histamine