Materials Literature
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The results from reiterated docking experiments may be used to evaluate an empirical vibrational entropy of binding in ligand-protein complexes. We have tested several methods for evaluating the vibrational contribution to binding of 22 nucleotide analogues to the enzyme APS reductase. These include two cluster size m…
As a key regulator of mitosis, the Ser/Thr protein polo-like kinase-1 (Plk-1) is a well validated drug target in cancer therapy. In order to enable structure-guided drug design, determination of the crystal structure of the kinase domain of Plk-1 was attempted. Using a multi-parallel cloning and expression approach, a…
We propose an ultrahigh quality factor (Q) photonic crystal slab cavity created by the local modulation of the air hole radius in the waveguide. In the cavity, photons are confined between two mirror regions with larger air holes and the lifetime of photons is greatly enhanced by introducing tapered regions with linea…
Density functional theory (DFT) calculations have been used to investigate acetylene cyclotrimerization catalyzed by titanium and vanadium dioxides. The calculated results illustrate that the overall process is highly favorable at room temperature from both thermodynamic and kinetic points of view. The mechanism of C2…
Understanding the relationship between amino acid sequences and folding rates of proteins is an important task in computational and molecular biology. In this work, we have systematically analyzed the composition of amino acid residues for proteins with different ranges of folding rates. We observed that the polar res…
Photodissociation spectra were determined for Au(m)(+) . Ar(n) (m=7; n=0-3 and m=8,9; n=0,1) in the photon energy range of 2.14-3.02 eV. Experimental data were compared with predictions of dipole allowed transitions using time-dependent density functional theory (TDDFT) as applied to cluster structures from both DFT (…
The self-assembly of amphiphilic metallo-supramolecular A- b -B- b -A triblock copolymers containing a B block formed from a bisfunctional terpyridine monomer and an A block based on a monofunctional terpyridine polymer is described. These polymers have been prepared by a polycondensation approach, based on metal–liga…
Abstract A bimodal system has been developed by blending a high density and linear medium density ethylene‐hexene copolymers synthesized with chromium and metallocene catalysts, respectively. The resistance to slow crack growth examined by the Pennsylvania Edge‐Notch Tensile test (PENT test‐ASTM F1473) and the crack o…
Summary Foam is used in the oil industry in a variety of applications, and polymer is sometimes added to increase foam's stability and effectiveness. A variety of surfactant and polymer combinations have been employed to generate polymer-enhanced foam (PEF), typically anionic surfactants and anionic polymers, to reduc…
As microelectrodes gain widespread use for electrochemical sensing, biopotential recording, and neural stimulation, it becomes important to understand the dependence of electrochemical impedance on microelectrode size. It has been shown mathematically that a disc electrode, coplanar in an insulating substrate and expo…
Molecular fluorescence decay is significantly modified when the emitting molecule is located near a plasmonic structure. When the lateral sizes of such structures are reduced to nanometer-scale cross sections, they can be used to accurately control and amplify the emission rate. In this Rapid Communication, we extend…
Computational quantum theory is employed to determine the thermochemical properties of n-alkyl nitro and nitrite compounds: methyl and ethyl nitrites, CH3ONO and C2H5ONO, plus nitromethane and nitroethane, CH3NO2 and C2H5NO2, at 298.15 K using multilevel G3, CBS-QB3, and CBS-APNO composite methods employing both atomi…
Electronic structure calculations at the coupled cluster (CCSD(T)) and density functional theory levels with relativistic effective core potentials and large basis sets were used to predict the isolated uranyl ion frequencies. The effects of anharmonicity and spin-orbit corrections on the harmonic frequencies were cal…
A combined computer simulation and experimental study describing the viscoelastic properties of linear polyethylene is presented. For the simulation, a set of C 1000 polyethylene models were equilibrated using advanced Monte Carlo moves. Then, MD trajectories were calculated. From these simulations the entanglement mo…
The interface modification of dye-sensitized solar cells (DSSCs) in order to remove I 3 − on the TiO 2 electrodes is important for improving their performance. The suppression of the back electron transfer by a modified interface improves the open-circuit voltage. In this study, we demonstrated that the suppression me…
Highly fluorescent main-chain-type organoboron quinolate polymers were prepared by means of Sonogashira−Hagihara coupling reaction between diyne monomers and methyl-substituted diiodo-organoboron quinolates. By combining methyl substitution of quinolinol ligands and incorporation of organoboron quinolate into polymer…
We report here a new, label-free approach to measure serum protein binding constants. The assay is able to measure HSA K d values in the milli-molar to micromolar range. The protein is not immobilized on any surface and the assay self-corrects for nonspecific adsorption. No mass balance is required to get accurate bin…
Direct addition of tetracyanoethylene to N-(p-hexylphenyl)dithieno[3,2-b:2',3'-d]pyrrole yields not only the aromatic mono- and bis-tricyanovinyl-substituted products but also a quinoidal product with dicyanomethylene groups. The analogous reaction with dithieno[3,2-b:2',3'-d]thiophene yields exclusively the aromatic…
The effects of immersion in alkaline solutions on the gel structure and pore network of fly ash based geopolymers are investigated. Immersion in carbonate or hydroxide solutions of up to pH 14 results in very little leaching of framework components (Si or Al) from the geopolymer gel, and a largely unchanged mesoporous…
We use finite-difference time-domain (FDTD) simulations to demonstrate enhanced infrared absorption in a photodetector covered with a microstructured metal film consisting of a metal-plasmon grating collector/ concentrator and sub-wavelength detector well; for circular gratings we use radial FDTD, and for linear grati…