Protonation-modulated localization of excess electrons in histidine aqueous solutions revealed by ab initio molecular dynamics simulations: anion-centered versus cation-centered localization

Physical Chemistry Chemical Physics : PCCP
Liang Gao, Yuxiang Bu

Abstract

In this work, we present an ab initio molecular dynamics simulation study on the interaction of an excess electron (EE) with histidine in its aqueous solution. Two different configurations of histidine (imidazole group protonated or not) are considered to reflect its different existing forms in neutral or slightly acidic surroundings. The simulation results indicate that localizations of EEs in different aqueous histidine solutions are quite different and are strongly affected by protonation of the side chain imidazole group and are thus pH-controlled. In neutral aqueous histidine solution, an EE localizes onto the carboxyl anionic group of the amino acid backbone after a relatively lengthy diffuse state, performing just like in an aliphatic amino acid solution. But in weakly acidic solution in which the side chain imidazole group is protonated, an EE undergoes a short lifetime diffuse state and finally localizes on the protonated imidazole group. We carefully examine these two different localization dynamics processes and analyze the competition between different dominating groups in their corresponding electron localization mechanisms. To explain the difference, we investigate the frontier molecular orbitals of these two syst...Continue Reading

References

Nov 1, 1979·Quarterly Reviews of Biophysics·M H Klapper, M Faraggi
Mar 15, 1967·The Journal of Chemical Physics·H C BoxK T Lilga
Jan 17, 1969·International Journal of Radiation Biology and Related Studies in Physics, Chemistry, and Medicine·J SchubertJ M Baecker
Mar 1, 1985·Physical Review A: General Physics·W G Hoover
Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jul 15, 1996·Physical Review. B, Condensed Matter·S GoedeckerJ Hutter
Nov 1, 2001·Journal of the American Chemical Society·P SkurskiM Gutowski
Mar 23, 2002·Journal of the American Society for Mass Spectrometry·Helen J CooperAlan G Marshall
Mar 13, 2003·Journal of the American Chemical Society·Frantisek Turecek, Erik A Syrstad
Nov 6, 2003·Journal of the American Chemical Society·Xifeng LiLéon Sanche
Feb 8, 2005·Journal of the American Society for Mass Spectrometry·Erik A Syrstad, Frantisek Turecek
Jul 19, 2005·Journal of the American Society for Mass Spectrometry·Y M Eva Fung, T-W Dominic Chan
Dec 8, 2005·The Journal of Physical Chemistry. a·Iwona AnusiewiczJack Simons
Jul 13, 2006·The Journal of Physical Chemistry. a·Iwona AnusiewiczJack Simons
Jul 27, 2006·The Journal of Physical Chemistry. B·Yan ZubavichusMichael Grunze
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
May 16, 2007·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Sylwia Ptasińska, Léon Sanche
Sep 25, 2007·The Journal of Physical Chemistry. a·Mauro Boero
Sep 25, 2007·The Journal of Chemical Physics·Joost VandeVondele, Jürg Hutter
Apr 25, 2009·The Journal of Physical Chemistry. B·Frantisek TurecekHiroshi Matsubara
Sep 18, 2009·Nature·Léon Sanche
Apr 7, 2005·Physical Chemistry Chemical Physics : PCCP·Joost VandeVondele, Michiel Sprik
Jul 21, 2011·Physical Review Letters·Maeve Smyth, Jorge Kohanoff
Sep 9, 2011·Accounts of Chemical Research·Ondrej MarsalekPavel Jungwirth
May 23, 2012·Journal of the American Chemical Society·Maeve Smyth, Jorge Kohanoff

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