An approach to the application of free energy perturbation methods using molecular dynamics: applications to the transformations of CH3OH→CH3CH3, H3O+→NH4+, glycine→alanine, and alanine→phenylalanine in aqueous solution and to H3O+(H2O)3→NH4+(H2O)3 in the gas phase

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Veröffentlicht in:	Journal of the American Chemical Society 1987-03, Vol.109 (6), p.1607-1615
Hauptverfasser:	SINGH, U. C, BROWN, F. K, BASH, P. A, KOLLMAN, P. A
Format:	Artikel
Sprache:	eng
Schlagworte:	Catalysis Catalysts: preparations and properties Catalytic reactions Chemistry Exact sciences and technology General and physical chemistry General. Nomenclature, chemical documentation, computer chemistry Theory of reactions, general kinetics Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
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