Search Results - "Pratt, L.R"

Hydration Mimicry by Membrane Ion Channels by Chaudhari, Mangesh I, Vanegas, Juan M, Pratt, L.R, Muralidharan, Ajay, Rempe, Susan B

“…Ions transiting biomembranes might pass readily from water through ion-specific membrane proteins if these protein channels provide environments similar to the…”
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Quasi-chemical theory for anion hydration and specific ion effects: Cl - (aq) vs. F - (aq) by Muralidharan, A., Pratt, L.R., Chaudhari, M.I., Rempe, S.B.

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Quasi-chemical theory for anion hydration and specific ion effects: Cl-(aq) vs.F-(aq) by Muralidharan, A., Pratt, L.R., Chaudhari, M.I., Rempe, S.B.

“…[Display omitted] •In chloride-water clusters, H-bond between waters lead to anharmonicity.•Computations used here account for anharmonicity, agrees with…”
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Ion selectivity from local configurations of ligands in solutions and ion channels by Asthagiri, D., Dixit, P.D., Merchant, S., Paulaitis, M.E., Pratt, L.R., Rempe, S.B., Varma, S.

“…Configuration of KcsA channel from simulation. The inset shows a potassium ion (purple) in the S2 site, and eight (8) peptide backbone carbonyl groups that can…”
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New perspectives on hydrophobic effects by Hummer, G., Garde, S., Garcı́a, A.E., Pratt, L.R.

“…Recent breakthroughs in the theory of hydrophobic effects permit new analyses of several characteristics of hydrophobic hydration and interaction. Heat…”
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Hydrophobic Effects on a Molecular Scale by Hummer, G, Garde, S, García, A. E, Paulaitis, M. E, Pratt, L. R

“…A theoretical approach is developed to quantify hydrophobic hydration and interactions on a molecular scale, with the goal of insight into the molecular…”
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Molecular dynamics of the water liquid-vapor interface by Wilson, Michael A, Pohorille, Andrew, Pratt, Lawrence R

“…The results of molecular dynamics calculations on the equilibrium interface between liquid water and its vapor at 325 K are presented. For the TIP4P model of…”
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The Hydration Number of Li+ in Liquid Water by Rempe, Susan B, Pratt, Lawrence R, Hummer, Gerhard, Kress, Joel D, Martin, Richard L, Redondo, Antonio

“…The hydration of ions in water is not only fundamental to physical chemistry, but is also relevant to the current issue of selectivity of biological ion…”
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Origin of Entropy Convergence in Hydrophobic Hydration and Protein Folding by Garde, S, Hummer, G, García, AE, Paulaitis, ME, Pratt, LR

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Free Energy of Ionic Hydration by Hummer, Gerhard, Pratt, Lawrence R, García, Angel E

“…The hydration free energies of ions exhibit an approximately quadratic dependence on the ionic charge, as predicted by the Born model. We analyze this behavior…”
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Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules by Hummer, Gerhard, Pratt, Lawrence R, García, Angel E, Berne, Bruce J, Rick, Steven W

“…Theories of solvation free energies often involve electrostatic potentials at the position of a solute charge. Simulation calculations that apply cutoffs and…”
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Cavities in molecular liquids and the theory of hydrophobic solubilities by Pohorille, Andrew, Pratt, Lawrence R

“…Thermal configurational data on neat liquids are used to obtain the work of formation of hard spherical cavities of atomic size in six molecular solvents:…”
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Theoretical calculation of the water ion product K[sub w] by Tawa, G.J., Pratt, L.R.

“…A dielectric solvation model is applied to the prediction of the equilibrium ionization of liquid water over a wide range of density and temperature with the…”
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Molecular Realism in Default Models for Information Theories of Hydrophobic Effects by Gomez, M. A, Pratt, L. R, Hummer, G, Garde, S

“…This letter considers several physical arguments about contributions to hydrophobic hydration of inert gases, constructs default models to test them within…”
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Molecular modeling of trifluoromethanesulfonic acid for solvation theory by Paddison, Stephen J, R. Pratt, Lawrence, Zawodzinski, Thomas, Reagor, David W

“…Reported here are theoretical calculations on the trifluoromethanesulfonic (triflic) acid with and without an additional water molecule, establishing molecular…”
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Surface potential of the water liquid-vapor interface by Wilson, M A, Pohorille, A, Pratt, L R

“…The surface potential of the water liquid-vapor interface is studied by molecular dynamics using the TIP4P model. The surface potential predicted by this…”
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Comment on "Study on the liquid-vapor interface of water. I. Simulation results of thermodynamic properties and orientational structure" by Wilson, M A, Pohorille, A, Pratt, L R

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Hydration free energy of water by Hummer, Gerhard, Pratt, Lawrence R, Garcia, Angel E

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Hydrophobic hydration: Inhomogeneous water structure near nonpolar molecular solutes by Garde, S, Hummer, G, García, AE, Pratt, LR, Paulaitis, ME

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Solvation Free Energy Calculations Using a Continuum Dielectric Model for the Solvent and Gradient-Corrected Density Functional Theory for the Solute by Tawa, Gregory J, Martin, Richard L, Pratt, Lawrence R, Russo, Thomas V

“…Electrostatic solvation free energies are calculated using a self consistent reaction field (SCRF) procedure that combines a continuum dielectric model of the…”
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