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Selected Works

2004

Articles 1 - 10 of 10

Full-Text Articles in Physical Sciences and Mathematics

Modeling Correlated Main-Chain Motions In Proteins For Flexible Molecular Recognition., Maria Zavodsky, Ming Lei, M. Thorpe, Anthony Day, Leslie Kuhn Oct 2004

Modeling Correlated Main-Chain Motions In Proteins For Flexible Molecular Recognition., Maria Zavodsky, Ming Lei, M. Thorpe, Anthony Day, Leslie Kuhn

Anthony Roy Day

We describe a new method for modeling protein and ligand main-chain flexibility, and show its ability to model flexible molecular recognition. The goal is to sample the full conformational space, including large-scale motions that typically cannot be reached in molecular dynamics simulations due to the computational intensity, as well as conformations that have not been observed yet by crystallography or NMR. A secondary goal is to assess the degree of flexibility consistent with protein–ligand recognition. Flexibility analysis of the target protein is performed using the graph-theoretic algorithm FIRST, which also identifies coupled networks of covalent and noncovalent bonds within the …

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Conduction Band Splitting And Transport Properties Of Bi2se3., J. Navrátil, J. Horák, T. Plecháček, S. Kamba, P. LošŤÁK, Jeffrey Dyck, W. Chen, C. Uher Mar 2004

Conduction Band Splitting And Transport Properties Of Bi2se3., J. Navrátil, J. Horák, T. Plecháček, S. Kamba, P. LošŤÁK, Jeffrey Dyck, W. Chen, C. Uher

Jeffrey Dyck

Detailed transport studies of single crystals of Bi2Se3 were made in the temperature range of 2–300K, and the data were analyzed in terms of a model consisting of two groups of electrons—a centrosymmetrical lower conduction band and an upper conduction band located away from the Γ-point. Very good agreement with the experimental data is obtained assuming the electrons are scattered on acoustic phonons and ionized impurities. A rather strong influence of the latter mechanism is attributed to a large number of charged selenium vacancies in Bi2Se3. The fitted transport parameters were used to calculate the electronic portion of the thermal …

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Infrared Depletion Spectroscopy Of Aniline–Toluene Cluster: The Investigation Of The Red Shifts Of The Nh2 Stretching Vibrations Of Aniline–Aromatic Clusters, Naveed Piracha, F. Ito, T. Nakanaga Feb 2004

Infrared Depletion Spectroscopy Of Aniline–Toluene Cluster: The Investigation Of The Red Shifts Of The Nh2 Stretching Vibrations Of Aniline–Aromatic Clusters, Naveed Piracha, F. Ito, T. Nakanaga

Naveed K. Piracha

The infrared spectra of the NH2 stretching vibrations of aniline–toluene cluster and corresponding cluster cation have been measured by the infrared depletion method. The NH2 stretching vibrations of aniline–toluene cluster were observed at 3393 and 3468 cm−1. The red shifts from the corresponding bands of aniline monomer are 29 and 40 cm−1, respectively, for the NH2 symmetric and anti-symmetric stretching vibrations. The magnitudes of the red shifts are similar to those of other aniline–aromatic clusters. The structure of this cluster has been found to be a sandwich type, that is, the two aromatic rings are parallel in the cluster and …

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Cubic : Bulk Thermoelectric Materials With High Figure Of Merit, Kuei Hsu, Sim Loo, Fu Guo, Wei Chen, Jeffrey Dyck, Cterid Uher, Tim Hogan, E. Polychroniadis, Mercouri Kanatzidis Feb 2004

Cubic : Bulk Thermoelectric Materials With High Figure Of Merit, Kuei Hsu, Sim Loo, Fu Guo, Wei Chen, Jeffrey Dyck, Cterid Uher, Tim Hogan, E. Polychroniadis, Mercouri Kanatzidis

Jeffrey Dyck

The conversion of heat to electricity by thermoelectric devices may play a key role in the future for energy production and utilization. However, in order to meet that role, more efficient thermoelectric materials are needed that are suitable for high-temperature applications. We show that the material system may be suitable for this purpose. With m = 10 and 18 and doped appropriately, n-type semiconductors can be produced that exhibit a high thermoelectric figure of merit of ~2.2 at 800 kelvin. In the temperature range 600 to 900 kelvin, the material is expected to outperform all reported bulk thermoelectrics, thereby earmarking …

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Quantum Mysteries Revisited Again, Padmanabhan Aravind Dec 2003

Quantum Mysteries Revisited Again, Padmanabhan Aravind

Padmanabhan K. Aravind

This paper describes a device, consisting of a central source and two widely separated detectors with six switch settings each, that provides a simple gedanken demonstration of the non-classical correlations that are the subject of Bell’s theorem without relying on either statistical effects or the occurrence of rare events. The mechanism underlying the operation of the device is revealed for readers with a knowledge of quantum mechanics.

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Microwave Thawing Of Cylinders., Tim Marchant Dec 2003

Microwave Thawing Of Cylinders., Tim Marchant

Tim Marchant

Microwave thawing of a cylinder is examined. The electromagnetic field is governed by Maxwell's equations, where the electrical conductivity and the thermal absorptivity are both assumed to depend on temperature. The forced heat equation governs the absorption and diffusion of heat where convective heating occurs at the surface of the cylinder, while the Stefan condition governs the position of the moving phase boundary. A semi-analytical model, which consists of ordinary differential equations, is developed using the Galerkin method. Semi-analytical solutions are found for the temperature, the electric-field amplitude in the cylinder and the position of the moving boundary. Two examples, …

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Asymptotic Solitons For A Third-Order Kortweg-De Vries Equation, Tim Marchant Dec 2003

Asymptotic Solitons For A Third-Order Kortweg-De Vries Equation, Tim Marchant

Tim Marchant

Solitary wave interaction for a higher-order version of the Korteweg–de Vries (KdV) equation is considered. The equation is obtained by retaining third-order terms in the perturbation expansion, where for the KdV equation only first-order terms are retained. The third-order KdV equation can be asymptotically transformed to the KdV equation, if the third-order coefficients satisfy a certain algebraic relationship. The third-order two-soliton solution is derived using the transformation. The third-order phase shift corrections are found and it is shown that the collision is asymptotically elastic. The interaction of two third-order solitary waves is also considered numerically. Examples of an elastic and …

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Semi-Analytical Solutions For One - And Two-Dimensional Pellet Problems., Tim Marchant Dec 2003

Semi-Analytical Solutions For One - And Two-Dimensional Pellet Problems., Tim Marchant

Tim Marchant

The problem of heat and mass transfer within a porous catalytic pellet in which an irreversible first–order exothermic reaction occurs is a much–studied problem in chemical–reactor engineering. The system is described by two coupled reaction–diffusion equations for the temperature and the degree of reactant conversion. The Galerkin method is used to obtain a semi–analytical model for the pellet problem with both one– and two–dimensional slab geometries. This involves approximating the spatial structure of the temperature and reactant–conversion profiles in the pellet using trial functions. The semi–analytical model is obtained by averaging the governing partial differential equations. As the Arrhenius law …

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Rapid Two-Dimensional Optical Spectroscopy Through Acousto-Optic Pulse Shaping, W. Wagner, Peifang Tian, L. Chunqiang, J. Semmlow, Warren Warren Dec 2003

Rapid Two-Dimensional Optical Spectroscopy Through Acousto-Optic Pulse Shaping, W. Wagner, Peifang Tian, L. Chunqiang, J. Semmlow, Warren Warren

Peifang Tian

No abstract provided.

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Cubic Autocatalysis With Michaelis - Menten Kinetics: Semi-Analytical Solutions For The Reaction - Diffusion Cell, Tim Marchant Dec 2003

Cubic Autocatalysis With Michaelis - Menten Kinetics: Semi-Analytical Solutions For The Reaction - Diffusion Cell, Tim Marchant

Tim Marchant

Cubic-autocatalysis with Michaelis–Menten decay is considered in a one-dimensional reaction–diffusion cell. The boundaries of the reactor allow diffusion into the cell from external reservoirs, which contain fixed concentrations of the reactant and catalyst. The Galerkin method is used to obtain a semi-analytical model consisting of ordinary differential equations. This involves using trial functions to approximate the spatial structure of the reactant and autocatalyst concentrations in the reactor. The semi-analytical model is then obtained from the governing partial differential equations by averaging. The semi-analytical model allows steady-state concentration profiles and bifurcation diagrams to be obtained as the solution to sets of …

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