Acidity constants of lumiflavin from first principles molecular dynamics simulations
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چکیده
منابع مشابه
Acidity constants of lumiflavin from first principles molecular dynamics simulations.
We have computed the free energy profiles of the deprotonation reactions of lumiflavin in the semiquinone and fully reduced oxidation states using constrained DFT-based molecular dynamics simulations. In the semiquinone state, the N5 nitrogen atom and the N1 nitrogen atom can become protonated. We find, in agreement with experiment, that the N5 site is the predominant proton acceptor in the sem...
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ژورنال
عنوان ژورنال: Phys. Chem. Chem. Phys.
سال: 2014
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c4cp01450b