(Q36238790)

13 August 2017

Probing the thermodynamics of competitive ion binding using minimum energy structures (English)

1 reference

13 August 2017

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2

Susan B Rempe

1 reference

13 August 2017

1

David M Rogers

1 reference

PMC publication ID

3443978

13 August 2017

language of work or name

English

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publication date

1 July 2011

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Journal of Physical Chemistry B

13 August 2017

1 reference

13 August 2017

115

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13 August 2017

29

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13 August 2017

9116-9129

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Ion selectivity from local configurations of ligands in solutions and ion channels.

13 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

A theoretical study of aqueous solvation of K comparing ab initio, polarizable, and fixed-charge models

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Multibody effects in ion binding and selectivity

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Two mechanisms of ion selectivity in protein binding sites

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Exploring the ion selectivity properties of a large number of simplified binding site models

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Hydration number, topological control, and ion selectivity.

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Statistical determinants of selective ionic complexation: ions in solvent, transport proteins, and other "hosts".

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Ab initio molecular dynamics calculations of ion hydration free energies

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

K+/Na+ selectivity in toy cation binding site models is determined by the 'host'.

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Statistically optimal analysis of samples from multiple equilibrium states

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Structural transitions in ion coordination driven by changes in competition for ligand binding

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Control of ion selectivity in LeuT: two Na+ binding sites with two different mechanisms

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

K+/Na+ selectivity in K channels and valinomycin: over-coordination versus cavity-size constraints

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Selectivity in K+ channels is due to topological control of the permeant ion's coordinated state

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Tuning ion coordination architectures to enable selective partitioning

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Tuning a potassium channel--the caress of the surroundings

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Coordination numbers of alkali metal ions in aqueous solutions

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Ion selectivity in potassium channels

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Control of ion selectivity in potassium channels by electrostatic and dynamic properties of carbonyl ligands.

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

An information theory model of hydrophobic interactions

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Molecular dynamics of the KcsA K(+) channel in a bilayer membrane

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

On the utilization of energy minimization to the study of ion selectivity

1 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Modeling molecular and ionic absolute solvation free energies with quasichemical theory bounds

29 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Calculation of solvation free energies of charged solutes using mixed cluster/continuum models.

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Balancing local order and long-ranged interactions in the molecular theory of liquid water.

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

An analysis of molecular packing and chemical association in liquid water using quasichemical theory.

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Potassium channels and the atomic basis of selective ion conduction (Nobel Lecture).

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Ion solvation thermodynamics from simulation with a polarizable force field

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Hydration structure and free energy of biomolecularly specific aqueous dications, including Zn2+ and first transition row metals

22 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3443978

Quasichemical and structural analysis of polarizable anion hydration

21 October 2018

1 reference

12 December 2020

Vibrational zero-point energies and thermodynamic functions beyond the harmonic approximation

1 reference

12 December 2020

Computational investigation of the first solvation shell structure of interfacial and bulk aqueous chloride and iodide ions

1 reference

12 December 2020

First Principles Calculations of Atomic Nickel Redox Potentials and Dimerization Free Energies: A Study of Metal Nanoparticle Growth

1 reference

12 December 2020

Polarization and charge transfer in the hydration of chloride ions

1 reference

12 December 2020

Role of fluctuations in a snug-fit mechanism of KcsA channel selectivity

1 reference

12 December 2020

Studies of the thermodynamic properties of hydrogen gas in bulk water

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP2012864

1 reference

13 August 2017

1 reference

PMC publication ID

3443978

13 August 2017

PubMed publication ID

21721551

1 reference

PMC publication ID

3443978