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Metal Selectivity in Metalloproteins: Zn2+ vs Mg2+

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Evidence That Both Ligand Binding and Covalent Adaptation Drive a Two-State Equilibrium in the Aspartate Receptor Signaling Complex

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Sodium Ion Binding Sites and Hydration in the Lumen of a Bacterial Ion Channel from Molecular Dynamics Simulations

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A Combined Experimental and Theoretical Study of Divalent Metal Ion Selectivity and Function in Proteins: Application to E. coli Ribonuclease H1

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Structural Basis of the Metal Specificity for Nickel Regulatory Protein NikR,

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Factors Controlling the Reactivity of Zinc Finger Cores

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Competition among Ca2+, Mg2+, and Na+ for Model Ion Channel Selectivity Filters: Determinants of Ion Selectivity

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Substitution Studies of the Second Divalent Metal Cation Requirement of Protein Tyrosine Kinase CSK

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Electrostatic basis of valence selectivity in cationic channels

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Computational Studies of the Coordination Stereochemistry, Bonding, and Metal Selectivity of Mercury

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Incremental Binding Free Energies in Mg2+ Complexes: A DFT Study

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

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Mononuclear versus Binuclear Metal-Binding Sites: Metal-Binding Affinity and Selectivity from PDB Survey and DFT/CDM Calculations

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Promiscuity and preferences of metallothioneins: the cell rules

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

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Electronic Properties and Desolvation Penalties of Metal Ions Plus Protein Electrostatics Dictate the Metal Binding Affinity and Selectivity in the Copper Efflux Regulator

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Why voltage-gated Ca2+ and bacterial Na+ channels with the same EEEE motif in their selectivity filters confer opposite metal selectivity

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Metal Binding and Selectivity in Zinc Proteins

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Optimizing the Metal Binding Parameters of an EF-Hand-Like Calcium Chelation Loop: Coordinating Side Chains Play a More Important Tuning Role than Chelation Loop Flexibility

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Selectivity and Permeation of Alkali Metal Ions in K+-channels

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Metal‐binding stoichiometry and selectivity of the copper chaperone CopZ from Enterococcus hirae

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Zinc's Affect on Proton Transfer between Imidazole and Acetate Predicted by ab Initio Calculations

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Selectivity Filter Residues Contribute Unequally to Pore Stabilization in Voltage-Gated Sodium Channels

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Oxyanion Selectivity in Sulfate and Molybdate Transport Proteins: An ab Initio/CDM Study

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K+/Na+ Selectivity in Toy Cation Binding Site Models Is Determined by the ‘Host’

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Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study

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Magnesium νs. manganese cofactors for metallonuclease enzymes. A critical evaluation of thermodynamic binding parameters and stoichiometry

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Differential Role of the Protein Matrix on the Binding of a Catalytic Aspartate to Mg2+ vs Ca2+: Application to Ribonuclease H

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Selectivity and Cooperativity of Modulatory Ions in a Neurotransmitter Receptor

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Ion Binding Sites and Their Representations by Reduced Models

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Protein/Solvent Medium Effects on Mg 2+ −Carboxylate Interactions in Metalloenzymes

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Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes

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