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Updated: Apr 1, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
A proton-electron sequential transfer mechanism: theoretical evidence about its biological relevance
L Muñoz-Rugeles1, J R Alvarez-Idaboy1
1Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, México DF 044510, Mexico. jidaboy@unam.mx.
Abstract:
Density functional theory calculations, using the SMD continuum model, indicate that hydrogen transfer from totally protonated uric to a tryptophanyl radical in proteins corresponds to a sequential mechanism. Modeling in methyl butanoate indicates that this mechanism is more important in a hydrophobic medium than in water.
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