ArticleBiophysical journal2007
Charge delocalization in proton channels, I: the aquaporin channels and proton blockage.
Article in Biophysical journal, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
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Who cites it
26 citing papers in PubMed, 82 citations in OpenAlex.
- An Unexpected Water Channel in the Light-Harvesting Complex of a Diatom: Implications for the Switch between Light Harvesting and Photoprotection.ACS physical chemistry Au · 2025Article
- Proton reactions: From basic science to biomedical applications.Biophysical journal · 2024Article
- Transient water wires mediate selective proton transport in designed channel proteins.Nature chemistry · 2023Article
- Generalized Transition State Theory Treatment of Water-Assisted Proton Transport Processes in Proteins.The journal of physical chemistry. B · 2022Article
- Multiscale Simulation Reveals Passive Proton Transport Through SERCA on the Microsecond Timescale.Biophysical journal · 2020Article
- Molecular Dynamics Simulations of Mite Aquaporin DerfAQP1 from the Dust MiteBioMed research international · 2020Article
- Membranes serve as allosteric activators of phospholipase A2, enabling it to extract, bind, and hydrolyze phospholipid substrates.Proceedings of the National Academy of Sciences of the United States of America · 2015Article
- Yeast-expressed human membrane protein aquaporin-1 yields excellent resolution of solid-state MAS NMR spectra.Journal of biomolecular NMR · 2013Article
- Computationally Efficient Multiconfigurational Reactive Molecular Dynamics.Journal of chemical theory and computation · 2012Article
- Insights into the mechanisms of the selectivity filter of Escherichia coli aquaporin Z.Journal of molecular modeling · 2012Article
- Mercury inhibits the L170C mutant of aquaporin Z by making waters clog the water channel.Biophysical chemistry · 2012Article
- Targeting aquaporin function: potent inhibition of aquaglyceroporin-3 by a gold-based compound.PloS one · 2012Article
- A Combined Metadynamics and Umbrella Sampling Method for the Calculation of Ion Permeation Free Energy Profiles.Journal of chemical theory and computation · 2011Article
- Cancer biomarker discovery: the entropic hallmark.PloS one · 2010Article
- An aqueous H+ permeation pathway in the voltage-gated proton channel Hv1.Nature structural & molecular biology · 2010Article
- Electrostatics of aquaporin and aquaglyceroporin channels correlates with their transport selectivity.Proceedings of the National Academy of Sciences of the United States of America · 2010Article
- Concerted action of two cation filters in the aquaporin water channel.The EMBO journal · 2009Article
- Crystal structure of human aquaporin 4 at 1.8 A and its mechanism of conductance.Proceedings of the National Academy of Sciences of the United States of America · 2009Article
- Molecular dynamics simulations of membrane channels and transporters.Current opinion in structural biology · 2009Review
- Mechanisms of proton transfer in proteins: localized charge transfer versus delocalized soliton transfer.Physical review. E, Statistical, nonlinear, and soft matter physics · 2009Article
Corrections and comments
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
Abstract
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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.