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Title: Strontium and barium in aqueous solution and a potassium channel binding site

 [1];  [1]
  1. Center for Biological and Engineering Sciences, Sandia National Laboratories, Albuquerque, New Mexico 87185, USA
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Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 148 Journal Issue: 22; Journal ID: ISSN 0021-9606
American Institute of Physics
Country of Publication:
United States

Citation Formats

Chaudhari, Mangesh I., and Rempe, Susan B. Strontium and barium in aqueous solution and a potassium channel binding site. United States: N. p., 2018. Web. doi:10.1063/1.5023130.
Chaudhari, Mangesh I., & Rempe, Susan B. Strontium and barium in aqueous solution and a potassium channel binding site. United States. doi:
Chaudhari, Mangesh I., and Rempe, Susan B. Thu . "Strontium and barium in aqueous solution and a potassium channel binding site". United States. doi:
title = {Strontium and barium in aqueous solution and a potassium channel binding site},
author = {Chaudhari, Mangesh I. and Rempe, Susan B.},
abstractNote = {},
doi = {10.1063/1.5023130},
journal = {Journal of Chemical Physics},
number = 22,
volume = 148,
place = {United States},
year = {2018},
month = {6}

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Works referenced in this record:

K + Channel Modulators for the Treatment of Neurological Disorders and Autoimmune Diseases
journal, May 2008

  • Wulff, Heike; Zhorov, Boris S.
  • Chemical Reviews, Vol. 108, Issue 5
  • DOI: 10.1021/cr078234p

Toxins Targeting the KV1.3 Channel: Potential Immunomodulators for Autoimmune Diseases
journal, May 2015

The Hydration Number of Li + in Liquid Water
journal, February 2000

  • Rempe, Susan B.; Pratt, Lawrence R.; Hummer, Gerhard
  • Journal of the American Chemical Society, Vol. 122, Issue 5
  • DOI: 10.1021/ja9924750

Role of methyl-induced polarization in ion binding
journal, July 2013

  • Rossi, M.; Tkatchenko, A.; Rempe, S. B.
  • Proceedings of the National Academy of Sciences, Vol. 110, Issue 32
  • DOI: 10.1073/pnas.1302757110

Ionic interactions of Ba 2+ blockades in the MthK K + channel
journal, July 2014

  • Guo, Rui; Zeng, Weizhong; Cui, Hengjun
  • The Journal of General Physiology, Vol. 144, Issue 2
  • DOI: 10.1085/jgp.201411192

The roles of K+ channels in cancer
journal, December 2013

  • Pardo, Luis A.; Stühmer, Walter
  • Nature Reviews Cancer, Vol. 14, Issue 1
  • DOI: 10.1038/nrc3635

The conserved potassium channel filter can have distinct ion binding profiles: Structural analysis of rubidium, cesium, and barium binding in NaK2K
journal, July 2014

  • Lam, Yee Ling; Zeng, Weizhong; Sauer, David Bryant
  • The Journal of General Physiology, Vol. 144, Issue 2
  • DOI: 10.1085/jgp.201411191

Activation and Two Modes of Blockade by Strontium of Ca 2+ -activated K + Channels in Goldfish Saccular Hair Cells
journal, February 1998

Chemistry of ion coordination and hydration revealed by a K+ channel–Fab complex at 2.0 Å resolution
journal, November 2001

  • Zhou, Yufeng; Morais-Cabral, João H.; Kaufman, Amelia
  • Nature, Vol. 414, Issue 6859
  • DOI: 10.1038/35102009

Design principles for K + selectivity in membrane transport
journal, May 2011

  • Varma, Sameer; Rogers, David M.; Pratt, Lawrence R.
  • The Journal of General Physiology, Vol. 137, Issue 6
  • DOI: 10.1085/jgp.201010579

K+/Na+ Selectivity in K Channels and Valinomycin: Over-coordination Versus Cavity-size constraints
journal, February 2008

  • Varma, Sameer; Sabo, Dubravko; Rempe, Susan B.
  • Journal of Molecular Biology, Vol. 376, Issue 1
  • DOI: 10.1016/j.jmb.2007.11.059

Coordination numbers of alkali metal ions in aqueous solutions
journal, December 2006

Structure of the Solvated Strontium and Barium Ions in Aqueous, Dimethyl Sulfoxide and Pyridine Solution, and Crystal Structure of Strontium and Barium Hydroxide Octahydrate
journal, January 1995

  • Persson, Ingmar; Sandström, Magnus; Yokoyama, Haruhiko
  • Zeitschrift für Naturforschung A, Vol. 50, Issue 1
  • DOI: 10.1515/zna-1995-0105

Block of squid axon K channels by internally and externally applied barium ions
journal, November 1982

Structure and dynamics of hydrated ions
journal, May 1993

Dispersion- and Exchange-Corrected Density Functional Theory for Sodium Ion Hydration
journal, June 2015

  • Soniat, Marielle; Rogers, David M.; Rempe, Susan B.
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00357

Quasi-chemical theory of F (aq): The “no split occupancies rule” revisited
journal, October 2017

  • Chaudhari, Mangesh I.; Rempe, Susan B.; Pratt, Lawrence R.
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4986244

An XAFS Study of Strontium Ions and Krypton in Supercritical Water
journal, December 1994

  • Pfund, David M.; Darab, John G.; Fulton, John L.
  • The Journal of Physical Chemistry, Vol. 98, Issue 50
  • DOI: 10.1021/j100101a002

Ion selectivity from local configurations of ligands in solutions and ion channels
journal, January 2010

Chemical accuracy for the van der Waals density functional
journal, December 2009

  • Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
  • Journal of Physics: Condensed Matter, Vol. 22, Issue 2
  • DOI: 10.1088/0953-8984/22/2/022201

Ion-Specific Effects in Carboxylate Binding Sites
journal, November 2016

  • Stevens, Mark J.; Rempe, Susan L. B.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 49
  • DOI: 10.1021/acs.jpcb.6b10641

Octa-Coordination and the Aqueous Ba 2+ Ion
journal, July 2015

  • Chaudhari, Mangesh I.; Soniat, Marielle; Rempe, Susan B.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 28
  • DOI: 10.1021/acs.jpcb.5b03050

Structure of a pore-blocking toxin in complex with a eukaryotic voltage-dependent K+ channel
journal, May 2013

Ion solvation and water structure in potassium halide aqueous solutions
journal, December 2006

Anomalous x-ray diffraction studies of Sr2+ hydration in aqueous solution
journal, March 2003

  • Ramos, S.; Neilson, G. W.; Barnes, A. C.
  • The Journal of Chemical Physics, Vol. 118, Issue 12
  • DOI: 10.1063/1.1555633

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992

Utility of chemical computations in predicting solution free energies of metal ions
journal, June 2017

A Computational Exercise Illustrating Molecular Vibrations and Normal Modes
journal, August 1998

Probing the Thermodynamics of Competitive Ion Binding Using Minimum Energy Structures
journal, July 2011

  • Rogers, David M.; Rempe, Susan B.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 29
  • DOI: 10.1021/jp2012864

Tuning Ion Coordination Architectures to Enable Selective Partitioning
journal, August 2007

Structural and Thermodynamic Properties of Selective Ion Binding in a K+ Channel
journal, May 2007

Organic Toxins as Tools to Understand Ion Channel Mechanisms and Structure
journal, March 2015

  • Morales-Lazaro, Sara; Hernandez-Garcia, Enrique; Serrano-Flores, Barbara
  • Current Topics in Medicinal Chemistry, Vol. 15, Issue 7
  • DOI: 10.2174/1568026615666150217110710

Novel insights into K+ selectivity from high-resolution structures of an open K+ channel pore
journal, August 2010

  • Ye, Sheng; Li, Yang; Jiang, Youxing
  • Nature Structural & Molecular Biology, Vol. 17, Issue 8
  • DOI: 10.1038/nsmb.1865

Quantum Mechanical Continuum Solvation Models
journal, August 2005

  • Tomasi, Jacopo; Mennucci, Benedetta; Cammi, Roberto
  • Chemical Reviews, Vol. 105, Issue 8
  • DOI: 10.1021/cr9904009

The Barium Site in a Potassium Channel by X-Ray Crystallography: Figure 1
journal, February 2000

  • Jiang, Youxing; MacKinnon, Roderick
  • The Journal of General Physiology, Vol. 115, Issue 3
  • DOI: 10.1085/jgp.115.3.269

Neutron Scattering Studies of the Hydration Structure of Li +
journal, January 2015

  • Mason, P. E.; Ansell, S.; Neilson, G. W.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 5
  • DOI: 10.1021/jp511508n

Computing the 7Li NMR chemical shielding of hydrated Li+ using cluster calculations and time-averaged configurations from ab initio molecular dynamics simulations
journal, January 2011

  • Alam, Todd M.; Hart, David; Rempe, Susan L. B.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 30
  • DOI: 10.1039/c1cp20967a

Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule
journal, January 2013

  • Sabo, D.; Jiao, D.; Varma, S.
  • Annual Reports Section "C" (Physical Chemistry), Vol. 109
  • DOI: 10.1039/c3pc90009f

Hydration of Sr 2 + in Hydrothermal Solutions from ab Initio Molecular Dynamics
journal, August 2003

  • Harris, D. J.; Brodholt, J. P.; Sherman, D. M.
  • The Journal of Physical Chemistry B, Vol. 107, Issue 34
  • DOI: 10.1021/jp027772x

Potassium-selective block of barium permeation through single KcsA channels
journal, September 2011

  • Piasta, Kene N.; Theobald, Douglas L.; Miller, Christopher
  • The Journal of General Physiology, Vol. 138, Issue 4
  • DOI: 10.1085/jgp.201110684