Charge delocalization upon chloride ion binding in ClC chloride ion channels/transporters
作者： Mia Smith , Hai Lin
DOI: 10.1016/J.CPLETT.2010.12.031
关键词:
摘要: Abstract Density functional theory calculations were carried out employing a set of truncated model systems for the EcClC Cl − transport protein and mutants. Geometry optimizations implied possible additional binding site near residue R147. Analysis based on Lowdin Natural charge models showed that significant (about 30%) charges bound ions smeared among solvation shells gating E148, whose delocalized pi bonds provide good accommodations transferred charges. The extensive anion-pi transfer along translocation path might help to smooth/level energy profiles transport.
harvard.edu
elsevier.com
sci-hub.se 参考文章(48)
Christian Krekeler, Berk Hess, Luigi Delle Site, Density functional study of ion hydration for the alkali metal ions (Li+,Na+,K+) and the halide ions (F-,Br-,Cl-) Journal of Chemical Physics. ,vol. 125, pp. 054305- ,(2006) , 10.1063/1.2218338
Pavel Jungwirth, Douglas J. Tobias, Chloride Anion on Aqueous Clusters, at the Air−Water Interface, and in Liquid Water: Solvent Effects on Cl- Polarizability Journal of Physical Chemistry A. ,vol. 106, pp. 379- 383 ,(2002) , 10.1021/JP012059D
Anders Öhrn, Gunnar Karlström, A combined quantum chemical statistical mechanical simulation of the hydration of Li+, Na+, F-, and Cl- Journal of Physical Chemistry B. ,vol. 108, pp. 8452- 8459 ,(2004) , 10.1021/JP049303W
Daniel D. Kemp, Mark S. Gordon, Theoretical study of the solvation of fluorine and chlorine anions by water. Journal of Physical Chemistry A. ,vol. 109, pp. 7688- 7699 ,(2005) , 10.1021/JP058086B
Sameer Varma, Dubravko Sabo, Susan B. Rempe, K+/Na+ selectivity in K channels and valinomycin: over-coordination versus cavity-size constraints. Journal of Molecular Biology. ,vol. 376, pp. 13- 22 ,(2008) , 10.1016/J.JMB.2007.11.059
Yujie Wu, Boaz Ilan, Gregory A. Voth, Charge Delocalization in Proton Channels, II: The Synthetic LS2 Channel and Proton Selectivity Biophysical Journal. ,vol. 92, pp. 61- 69 ,(2007) , 10.1529/BIOPHYSJ.106.091942
Hai Lin, Donald G. Truhlar, QM/MM: what have we learned, where are we, and where do we go from here? Theoretical Chemistry Accounts. ,vol. 117, pp. 185- 199 ,(2007) , 10.1007/S00214-006-0143-Z
Andreas Serr, Roland R. Netz, Polarizabilities of hydrated and free ions derived from DFT calculations International Journal of Quantum Chemistry. ,vol. 106, pp. 2960- 2974 ,(2006) , 10.1002/QUA.21121
Alessio Accardi, Christopher Miller, Secondary active transport mediated by a prokaryotic homologue of ClC Cl - channels Nature. ,vol. 427, pp. 803- 807 ,(2004) , 10.1038/NATURE02314
Philippe Huetz, Céline Boiteux, Mylène Compoint, Christophe Ramseyer, Claude Girardet, Incidence of partial charges on ion selectivity in potassium channels. Journal of Chemical Physics. ,vol. 124, pp. 044703- 044703 ,(2006) , 10.1063/1.2159483