Search Results - "Hummer, G."

Water conduction through the hydrophobic channel of a carbon nanotube by Hummer, G, Rasaiah, J. C, Noworyta, J. P

“…Confinement of matter on the nanometre scale can induce phase transitions not seen in bulk systems. In the case of water, so-called drying transitions occur on…”
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Hydrophobic Force Field as a Molecular Alternative to Surface-Area Models by Hummer, G

“…An effective force field for hydrophobic interactions is developed based on a modified potential-of-mean-force (PMF) expansion of the effective many-body…”
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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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Lubrication by molecularly thin water films confined between nanostructured membranes by Kalra, A., Garde, S., Hummer, G.

“… We use molecular dynamics simulations to study thermal sliding of two nanostructured surfaces separated by nanoscale water films. We find that friction at…”
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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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Cavity Expulsion and Weak Dewetting of Hydrophobic Solutes in Water by Hummer, Gerhard, Garde, Shekhar

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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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Recombination of helium-like ions – I. Photoionization cross-sections and total recombination and cooling coefficients for atomic helium by Hummer, D. G., Storey, P. J.

“…A new calculation of photoionization cross-sections is described for the ground and excited states of atomic helium up to principal quantum number n=25 and…”
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Substrate-induced Conformational Changes and Dynamics of UDP- N-Acetylgalactosamine:Polypeptide N-Acetylgalactosaminyltransferase-2 by Milac, A.L., Buchete, N.V., Fritz, T.A., Hummer, G., Tabak, L.A.

“…O-Glycan biosynthesis is initiated by the transfer of N-acetylgalactosamine (GalNAc) from a nucleotide sugar donor (UDP-GalNAc) to Ser/Thr residues of an…”
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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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Position-dependent diffusion coefficients and free energies from Bayesian analysis of equilibrium and replica molecular dynamics simulations by Hummer, Gerhard

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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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From transition paths to transition states and rate coefficients by Hummer, Gerhard

“…Transition states are defined as points in configuration space with the highest probability that trajectories passing through them are reactive (i.e., form…”
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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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The MHD Equation of State with Post-Holtsmark Microfield Distributions by Nayfonov, Alan, Däppen, Werner, Hummer, David G, Mihalas, Dimitri

“…The Mihalas-Hummer-Daeppen (MHD) equation of state is a part of the Opacity Project (OP), where it mainly provides ionization equilibria and level populations…”
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System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions by Yeh, In-Chul, Hummer, Gerhard

“…We study the system-size dependence of translational diffusion coefficients and viscosities in molecular dynamics simulations under periodic boundary…”
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Reducing dust, lead, dust mites, bacteria, and fungi in carpets by vacuuming by ROBERTS, J. W, CLIFFORD, W. S, GLASS, G, HUMMER, P. G

“…Old carpets may be reservoirs of dust, lead (Pb), and dust mite allergen. The purpose of this study was to determine if the dust, Pb, dust mite allergen,…”
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Lekner summation of Coulomb interactions in partially periodic systems by GRONBECH-JENSEN, NIELS, HUMMER, GERHARD, BEARDMORE, KEITH M.

“…We present Lekner summations of long-range interactions in three-dimensional media, which are periodic in one or two dimensions. While the basic summation…”
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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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