Search Results - "Pratt, L. R."

Shapes of Nonsymmetric Capillary Bridges by Pratt, L. R, Gomez, D. T, Muralidharan, A, Pesika, N

“…Here we study the shapes of droplets captured between chemically distinct parallel plates. This work is a preliminary step toward characterizing the influence…”
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Quasi-Chemical Theory with Cluster Sampling from Ab Initio Molecular Dynamics: Fluoride (F–) Anion Hydration by Muralidharan, A, Pratt, L. R, Chaudhari, M. I, Rempe, S. B

“…Accurate predictions of the hydration free energy for anions typically has been more challenging than that for cations. Hydrogen bond donation to the anion in…”
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Is Water the Universal Solvent for Life? by Pohorille, A., Pratt, L. R.

“…The universality of water as the solvent for living systems is usually justified by arguing that water supports the rich organic chemistry that seeds life…”
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Molecular Theory and the Effects of Solute Attractive Forces on Hydrophobic Interactions by Chaudhari, Mangesh I, Rempe, Susan B, Asthagiri, D, Tan, L, Pratt, L. R

“…The role of solute attractive forces on hydrophobic interactions is studied by coordinated development of theory and simulation results for Ar atoms in water…”
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Molecular-Scale Description of SPAN80 Desorption from a Squalane–Water Interface by Tan, L, Pratt, L. R, Chaudhari, M. I

“…Extensive all-atom molecular dynamics calculations on the water–squalane interface for nine different loadings with sorbitan monooleate (SPAN80), at T = 300 K,…”
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Multiscale Theory in the Molecular Simulation of Electrolyte Solutions by Zhang, W, You, X, Pratt, L. R

“…To define a role for AIMD simulation on the limited time and space scales accessible to those demanding methods, this paper organizes McMillan–Mayer theory,…”
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Loop-Closure and Gaussian Models of Collective Structural Characteristics of Capped PEO Oligomers in Water by Chaudhari, M. I, Pratt, L. R, Paulaitis, M. E

“…Parallel-tempering MD results for a CH3(CH2–O–CH2) m CH3 chain in water are exploited as a database for analysis of collective structural characteristics of…”
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Ab initio Molecular Dynamics and Quasichemical Study of H+( aq) by Asthagiri, D., Pratt, L. R., Kress, J. D., Berne, Bruce J.

“…The excess proton in water, H+( aq), plays a fundamental role in aqueous solution chemistry. Its solution thermodynamic properties are essential to molecular…”
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Effect of PEG End-Group Hydrophobicity on Lysozyme Interactions in Solution Characterized by Light Scattering by Priya, M. Hamsa, Pratt, L. R, Paulaitis, M. E

“…We compare protein–protein and protein–polymer osmotic virial coefficients measured by static light scattering for aqueous solutions of lysozyme with…”
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Editorial: Uniting for the future: A call to towards multilevel whole body health by Pratt, R.L.

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Non-van der Waals Treatment of the Hydrophobic Solubilities of CF4 by Asthagiri, D, Ashbaugh, H. S, Piryatinski, A, Paulaitis, M. E, Pratt, L. R

“…A quasi-chemical theory implemented on the basis of molecular simulation is derived and tested for the hydrophobic hydration of CF4(aq). The theory formulated…”
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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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An Information Theory Model of Hydrophobic Interactions by Hummer, Gerhard, Garde, Shekhar, García, Angel E., Pohorille, Andrew, Pratt, Lawrence R.

“…A molecular model of poorly understood hydrophobic effects is heuristically developed using the methods of information theory. Because primitive hydrophobic…”
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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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Theory of Hydrophobicity: Transient Cavities in Molecular Liquids by Pratt, Lawrence R., Pohorille, Andrew

“…Observation of the size distribution of transient cavities in computer simulations of water, n-hexane, and n-dodecane under benchtop conditions shows that the…”
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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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Molecular theory of hydrophobic effects: "She is too mean to have her name repeated." by Pratt, Lawrence R

“…This paper reviews the molecular theory of hydrophobic effects relevant to biomolecular structure and assembly in aqueous solution. Recent progress has…”
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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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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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An analysis of molecular packing and chemical association in liquid water using quasichemical theory by Paliwal, A, Asthagiri, D, Pratt, L R, Ashbaugh, H S, Paulaitis, M E

“…We calculate the hydration free energy of liquid TIP3P water at 298 K and 1 bar using a quasi-chemical theory framework in which interactions between a…”
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