title: Theoretical calculation of tautomer equilibria in solution: 4-(5-)methylimidazole.
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.
authors: Physical Chemistry Laboratory, Oxford, U.K.
authors: G A
authors: GA
authors: Worth
authors: P M
authors: PM
authors: King
authors: W G
authors: WG
authors: Richards
mesh_terms: D005260:Female; D007093:Imidazoles / Q000652:urine; D007536:Isomerism; D007700:Kinetics; D012996:Solutions; D013816:Thermodynamics
chemical_list: D007093:Imidazoles; D012996:Solutions; C023439:4-methylimidazole