An Ab Initio Investigation of the Structure and Alkali Metal Cation Selectivity of 18-Crown-6
David Feller
Journal of the American Chemical Society, 1994
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Theoretical Study of Hydration Effects on the Selectivity of 18Crown6 Between K + and Na
Xiaojing Guo
Chinese Journal of Chemical Engineering, 2011
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Theoretical Study of Aqueous Solvation of K + Comparing ab Initio, Polarizable, and Fixed-Charge Models
Benoit Roux
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The K+ hydration shell structure in non-polar and low-polar environments
Nabil Derbel
Computational and Theoretical Chemistry, 2012
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The Nature of K+/Crown Ether Interactions: A Hybrid Quantum Mechanical-Molecular Mechanical Study
David Feller
The Journal of Physical Chemistry, 1994
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Perspectives on Ion selectivity
Benoit Roux
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The Solvation Structure of Na + and K + in Liquid Water Determined from High Level ab Initio Molecular Dynamics Simulations
Benoit Roux
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Inner shell definition and absolute hydration free energy of K+(aq) on the basis of quasi-chemical theory and ab initio molecular dynamics
lawrence pratt
Phys. Chem. Chem. Phys., 2004
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The hydration structure of the Na+ and K+ ions and the selectivity of their ionic channels
Clóvis Luiz Alonso Júnior
Biochimica et Biophysica Acta (BBA) - Bioenergetics, 1996
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Distinct configurations of cations and water in the selectivity filter of the KcsA potassium channel probed by 3D-RISM theory
Fumio Hirata
Journal of Molecular Liquids, 2014
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Probing cations recognized by a crown ether with the 3D-RISM theory
Masaru Matsugami
2007
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Hydration Number, Topological Control, and Ion Selectivity
Benoit Roux
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Probing Ionophore Selectivity in Argon-Tagged Hydrated Alkali Metal Ion–Crown Ether Systems
Jason Rodriguez
Journal of the American Chemical Society, 2011
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Free energies and structures of hydrated cations, based on effective pair potentials
Alessandro Tani, Maurizio Persico
Chemical Physics, 1995
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Selectivity in Proton Transfer, Hydrogen Bonding, and Solvation
G. Scorrano
Accounts of Chemical Research, 2000
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The hydration structure of 18-crown-6/K+ complex as studied by Monte Carlo simulation using ab initio fitted potential
Teerakiat Kerdcharoen
Journal of Molecular Graphics and Modelling, 2006
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Coordination Numbers of K+ and Na+ Ions Inside the Selectivity Filter of the KcsA Potassium Channel: Insights from First Principles Molecular Dynamics
Ursula Rothlisberger
Biophysical Journal, 2010
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Hydration structure of Na + and K + from ab initio molecular dynamics based on modern density functional theory
Arindam Bankura
Molecular Physics, 2014
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Ab initiostudy of hydrated potassium halides KX(H2O)1–6 (X=F,Cl,Br,I)
Adriana Olleta
The Journal of Chemical Physics, 2007
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Hydration of krypton and consideration of clathrate models of hydrophobic effects from the perspective of quasi-chemical theory
lawrence pratt
Biophysical Chemistry, 2003
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Quasi-chemical theory for anion hydration and specific ion effects: Cl-(aq) vs. F-(aq)
lawrence pratt
Chemical Physics Letters, 2019
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Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+
Srinivasa Rao
The Journal of Physical Chemistry a, 2008
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Ion selectivity from local configurations of ligands in solutions and ion channels
lawrence pratt
Chemical Physics Letters, 2010
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Simple Two-Body Cation−Water Interaction Potentials Derived from ab Initio Calculations. Comparison to Results Obtained with an Empirical Approach
david allouche
The Journal of Physical Chemistry B, 1997
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Slow Proton Exchange in Aqueous Solution. Consequences of Protonation and Hydration within the Central Cavity of Preyssler Anion Derivatives, [|M(H 2 O)|⊃P 5 W 30 O 110 ] n
Gennaro Gama
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Preferential binding of K+ ions in the selectivity filter at equilibrium explains high selectivity of K+ channels
Xuelin Bian
The Journal of General Physiology, 2012
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Differential binding of monovalent cations to KcsA: Deciphering the mechanisms of potassium channel selectivity
Lourdes Renart
Biochimica et biophysica acta, 2017
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Conductance Study of the Binding of K+ by Dibenzo-pyridino-18-crown-6 and 1, 10-N, N′-didecyl-diaza-18-crown-6 in Acetonitrile
Fuad Ababneh
Journal of Inclusion Phenomena and …, 1997
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Quasichemical and structural analysis of polarizable anion hydration
Thomas Beck
The Journal of Chemical Physics, 2010
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Hydration structure of salt solutions from ab initio molecular dynamics
Arindam Bankura
The Journal of Chemical Physics, 2013
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Communication: Hydration structure and polarization of heavy alkali ions: A first principles molecular dynamics study of Rb+ and Cs+
Mauro Boero
The Journal of Chemical Physics, 2012
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The Selectivity for K + versus Na + in DNA Quadruplexes Is Dominated by Relative Free Energies of Hydration: A Thermodynamic Analysis by 1 H NMR †
Frank Anet
Biochemistry, 1996
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Electrostatic and Non-Electrostatic Contributions to Hydrogen Bonding and Proton Transfer in Solution Phase
Renato Contreras
The Journal of Physical Chemistry, 1996
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Remarkable Boosting of the Binding of Ion-Paired Organic Salts by Binary Host Systems The authors thank MURST (PRIN 2000 project) for financial support of this work
Sebastiano Pappalardo
Angewandte Chemie International Edition, 2002
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On the Utilization of Energy Minimization to the Study of Ion Selectivity
Benoit Roux
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