Charge delocalization in proton channels, I: the aquaporin channels and proton blockage.

Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Research Abstract Details 

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Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Abstract Text:

Hanning Chen,Boaz Ilan,Yujie Wu,Fangqiang Zhu,Klaus Schulten,Gregory A Voth,

The explicit contribution to the free energy barrier and proton conductance from the delocalized nature of the excess proton is examined in aquaporin channels using an accurate all-atom molecular dynamics computer simulation model. In particular, the channel permeation free energy profiles are calculated and compared for both a delocalized (fully Grotthuss shuttling) proton and a classical (nonshuttling) hydronium ion along two aquaporin channels, Aqp1 and GlpF. To elucidate the effects of the bipolar field thought to arise from two alpha-helical macrodipoles on proton blockage, free energy profiles were also calculated for computational mutants of the two channels where the bipolar field was eliminated by artificially discharging the backbone atoms. Comparison of the free energy profiles between the proton and hydronium cases indicates that the magnitude of the free energy barrier and position of the barrier peak for the fully delocalized and shuttling proton are somewhat different from the case of the (localized) classical hydronium. The proton conductance through the two aquaporin channels is also estimated using Poisson-Nernst-Planck theory for both the Grotthuss shuttling excess proton and the classical hydronium cation.

Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Publishing Authors By Initials

H Chen,B Ilan,Y Wu,F Zhu,K Schulten,GA Voth,

For similar natural sciences: physics: thermodynamics research abstracts see: natural sciences: physics: thermodynamics research

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Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: Biophysical journal

VOLUME: 92

Page Numbers: 46-60

Journal Abbreviation: Biophys. J.

ISSN: 0006-3495

DAY: 20

MONTH: 10

YEAR: 2006

Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 370626

Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Keywords Mesh Terms:

KEYWORDS: Thermodynamics

MESH TERMS: chemistry

Chemical & Substance for Abstract: Charge delocalization in proton channels, I: the aquaporin channels and proton blockage. Information

Substance Name: Oxygen

Registry Number: 7782-44-7

Grant and Affiliation Information for Charge delocalization in proton channels, I: the aquaporin channels and proton blockage.

AFFILIATION: Center for Biophysical Modeling and Simulation, Department of Chemistry, University of Utah, Salt Lake City, Utah, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: R01-GM53148

ACRONYM: GM

MEDLINETA: Biophys J

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