Listar Artículos Científicos por materia "Reaction mechanism"
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On the nature of the enzyme–substrate complex and the reaction mechanism in human Arginase I. A combined molecular dynamics and QM/MM study
(2020)We present here a complete detailed theoretical analysis of l-arginine hydrolysis catalyzed by human arginase I (HARGI). Our study combines classical molecular dynamics (MD) simulations of different models for the ...
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Synthesis of pyrazolo-fused 4-azafluorenones in an ionic liquid. mechanistic insights by joint studies using dft analysis and mass spectrometry
(2019)A series of pyrazolo-fused 4-azafluorenones (indeno[1,2-b]pyrazolo[4,3-e]pyridines, IPP) were synthesized via the three-component reaction between arylaldehydes, 3-methyl-1H-pyrazol5-amine and 1,3-indanedione in an ionic ...