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Theoretical calculation of tautomer equilibria in solution: 4-(5-)methylimidazole
G A Worth1, P M King, W G Richards
1Physical Chemistry Laboratory, Oxford, U.K.
Biochimica Et Biophysica Acta
|October 13, 1989
Abstract:
A combination of quantum mechanical calculations and molecular dynamics simulations has been used to calculate the tautomer ratio of 4-(5-)methyl imidazole in solution, and the results are in good agreement with experiment.