The Hydration Number of Li + in Liquid Water
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February 2000 |
Role of methyl-induced polarization in ion binding
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July 2013 |
Balancing local order and long-ranged interactions in the molecular theory of liquid water
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October 2007 |
Density functional theory based molecular-dynamics study of aqueous iodide solvation
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September 2005 |
Selectivity and Permeation of Alkali Metal Ions in K+-channels
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June 2011 |
Hydrophilic Interactions Dominate the Inverse Temperature Dependence of Polypeptide Hydration Free Energies Attributed to Hydrophobicity
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November 2020 |
Ions in Solution and their Solvation
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book
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June 2015 |
From The Cover: Hydration and mobility of HO-(aq)
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April 2004 |
Structural Transitions in Ion Coordination Driven by Changes in Competition for Ligand Binding
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November 2008 |
K+/Na+ Selectivity in K Channels and Valinomycin: Over-coordination Versus Cavity-size constraints
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February 2008 |
Multibody Effects in Ion Binding and Selectivity
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November 2010 |
Design principles for K + selectivity in membrane transport
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May 2011 |
Crystal structures of a double-barrelled fluoride ion channel
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September 2015 |
Transpath: A computational method for locating ion transit pathways through membrane proteins
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December 2007 |
Ion permeation, selectivity, and electronic polarization in fluoride channels
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April 2022 |
Hydration Mimicry by Membrane Ion Channels
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April 2020 |
Crystal structure and functional characterization of a light-driven chloride pump having an NTQ motif
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August 2016 |
Cavity Concept in Dielectric Theory
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January 1967 |
Quasi-chemical theory for anion hydration and specific ion effects: (aq) vs. (aq)
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October 2019 |
The hydration state of HO−(aq)
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October 2003 |
The structure of aqueous sodium hydroxide solutions: A combined solution x-ray diffraction and simulation study
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January 2008 |
First Principles Calculations of Atomic Nickel Redox Potentials and Dimerization Free Energies: A Study of Metal Nanoparticle Growth
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December 2010 |
The Potential Distribution Theorem and Models of Molecular Solutions
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book
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January 2006 |
Thermodynamics of ion binding and occupancy in potassium channels
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journal
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January 2021 |
Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes
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June 2021 |
Inner shell definition and absolute hydration free energy of K + (aq) on the basis of quasi-chemical theory and ab initio molecular dynamics
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January 2004 |
Density functional theory based molecular-dynamics study of aqueous fluoride solvation
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March 2005 |
Thermochemical Data on Gas‐Phase Ion‐Molecule Association and Clustering Reactions
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July 1986 |
Communication: Regularizing binding energy distributions and thermodynamics of hydration: Theory and application to water modeled with classical and ab initio simulations
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November 2011 |
Boundary integral methods for the Poisson equation of continuum dielectric solvation models
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January 1997 |
Ionic clusters
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June 1986 |
Probing the Thermodynamics of Competitive Ion Binding Using Minimum Energy Structures
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July 2011 |
Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F – ) Anion Hydration
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November 2018 |
Hydration Structure and Free Energy of Biomolecularly Specific Aqueous Dications, Including Zn 2+ and First Transition Row Metals
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February 2004 |
Absolute hydration free energies of ions, ion–water clusters, and quasichemical theory
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August 2003 |
Quasichemical theory with a soft cutoff
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journal
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February 2009 |
Quantum Mechanical Continuum Solvation Models
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journal
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August 2005 |
The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
- Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
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Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2
https://doi.org/10.1007/s002140050523
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December 1999 |
Ion-water clusters, bulk medium effects, and ion hydration
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journal
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August 2011 |
Importance of Metal Hydration on the Selectivity of Mg2+ versus Ca2+ in Magnesium Ion Channels
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October 2013 |
Free Energies of Hydrated Halide Anions: High Through-Put Computations on Clusters to Treat Rough Energy-Landscapes
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May 2021 |
K + Channel Modulators for the Treatment of Neurological Disorders and Autoimmune Diseases
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May 2008 |
Direct knock-on of desolvated ions governs strict ion selectivity in K+ channels
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July 2018 |
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
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May 2020 |
A molecular dynamics method for simulations in the canonical ensemble
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June 1984 |
Combined Density Functional Theory (DFT) and Continuum Calculations of p K a in Carbonic Anhydrase
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July 2012 |
Chloride ion conduction without water coordination in the pore of ClC protein
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journal
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January 2009 |
The roles of K+ channels in cancer
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December 2013 |
Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton
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journal
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April 2010 |
The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data
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October 1998 |
Protons and Hydroxide Ions in Aqueous Systems
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April 2016 |
Structure and dynamics of hydrated ions
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May 1993 |
Quasi-chemical theory of F − (aq): The “no split occupancies rule” revisited
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October 2017 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Ion selectivity from local configurations of ligands in solutions and ion channels
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journal
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January 2010 |
Hydrolysis of Ferric Ion in Water and Conformational Equilibrium
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journal
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May 1998 |
Toward a quantitative theory of Hofmeister phenomena: From quantum effects to thermodynamics
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journal
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June 2016 |
Probing the Hydration Structure of Polarizable Halides: A Multiedge XAFS and Molecular Dynamics Study of the Iodide Anion
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October 2010 |
Ion-Specific Effects in Carboxylate Binding Sites
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journal
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November 2016 |
Quasi-chemical theory and implicit solvent models for simulations
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conference
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January 1999 |
Octa-Coordination and the Aqueous Ba 2+ Ion
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journal
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July 2015 |
The Selectivity of K+ Ion Channels: Testing the Hypotheses
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December 2008 |
Partial Molar Volumes of Aqua Ions from First Principles
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July 2017 |
Chemistry of Hofmeister Anions and Osmolytes
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March 2010 |
Specific ion effects in colloidal and biological systems
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journal
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April 2010 |
Quasichemical and structural analysis of polarizable anion hydration
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journal
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January 2010 |
Channelrhodopsin C1C2: Photocycle kinetics and interactions near the central gate
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May 2021 |
Utility of chemical computations in predicting solution free energies of metal ions
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June 2017 |
Machine Learning-Guided Approach for Studying Solvation Environments
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November 2019 |
Thermodynamics of Hydration from the Perspective of the Molecular Quasichemical Theory of Solutions
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July 2021 |
Density functional theory based molecular-dynamics study of aqueous chloride solvation
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December 2003 |
Real single ion solvation free energies with quantum mechanical simulation
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journal
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January 2017 |
Tuning Ion Coordination Architectures to Enable Selective Partitioning
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journal
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August 2007 |
A simple empirical model describing the thermodynamics of hydration of ions of widely varying charges, sizes, and shapes
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journal
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August 1994 |
Strontium and barium in aqueous solution and a potassium channel binding site
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journal
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June 2018 |
Mysteries of Metals in Metalloenzymes
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September 2014 |
Multi-ion free energy landscapes underscore the microscopic mechanism of ion selectivity in the KcsA channel
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July 2016 |
Organic Toxins as Tools to Understand Ion Channel Mechanisms and Structure
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March 2015 |
Ion transit pathways and gating in ClC chloride channels
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June 2004 |
Studies of the Thermodynamic Properties of Hydrogen Gas in Bulk Water
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journal
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January 2008 |
Free Energies of Ion Binding in the Bacterial CLC-ec1 Chloride Transporter with Implications for the Transport Mechanism and Selectivity
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journal
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March 2016 |
Regularizing Binding Energy Distributions and the Hydration Free Energy of Protein Cytochrome C from All-Atom Simulations
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journal
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August 2012 |
Case study of Rb+(aq), quasi-chemical theory of ion hydration, and the no split occupancies rule
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journal
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January 2013 |