A proton-electron sequential transfer mechanism: theoretical evidence about its biological relevance

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 hydrophob...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2015-11, Vol.17 (43), p.28525-28528
Main Authors: Muñoz-Rugeles, L, Alvarez-Idaboy, J. R
Format: Article
Language:English
Subjects:
Biological
Butyric Acid - chemistry
Continuums
Density functional theory
Electron Transport
Electrons
Hydrogen
Hydrogen - chemistry
Mathematical models
Models, Theoretical
Physical chemistry
Proteins
Proteins - chemistry
Protons
Quantum Theory
Radicals
Thermodynamics
Tryptophan - chemistry
Uric Acid - chemistry
Water - chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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. First evidence of a non-coupled, consecutive proton and electron transfer in protein repair reaction.
ISSN:1463-9076
1463-9084
DOI:10.1039/c5cp05090a