Towards understanding the mechanism of action of the multidrug resistance-linked half-ABC transporter ABCG2: a molecular modeling study

The ATP-binding cassette protein ABCG2 is a member of a broad family of ABC transporters with potential clinical importance as a mediator of multidrug resistance. We carried out a homology and knowledge-based, and mutationally improved molecular modeling study to establish a much needed structural framework for the protein, which could serve as guidance for further genetic, biochemical, and structural analyses. Based on homology with known structures of both full-length and nucleotide-binding domains (NBD) of ABC transporters and structural knowledge of integral membrane proteins, an initial model of ABCG2 was established. Subsequent refinement to conform to the lipophilic index distributions in the transmembrane domain (TMD) and to the results of site-directed mutagenesis experiments led to an improved model. The complete ABCG2 model consists of two identical subunits facing each other in a closed conformation. The dimeric interface in the nucleotide-binding domain (NBD) involves a characteristic nucleotide sandwich and the interface in the TMD consists of the TM helices 1–3 of one subunit and the helices 5 and 6 of the other. The interface between the NBD and the TMD is bridged by the conserved structural motif between TM2 and TM3, the intracellular domain 1 (ICD1), and the terminal β-strand (S6) of the central β-sheet in the NBD. The apparent flexibility of the ICD1 may play a role in transmitting conformational changes from the NBD to the TMD or from the TMD to the NBD.     

Generating Instances for MAX2SAT with Optimal Solutions

A test instance generator (an instance generator for short) for MAX2SAT is a procedure that produces, given a number n of variables, a 2-CNF formula F of n variables (randomly chosen from some reasonably large domain), and simultaneously provides one of the optimal solutions for F. We propose an outline to design an instance generator using an expanding graph of a certain type, called here an "exact 1/2-enlarger". We first show a simple algorithm for constructing an exact 1/2-enlarger, thereby deriving one concrete polynomial-time instance generator GEN. We also show that an exact 1/2-enlarger can be obtained with high probability from graphs randomly constructed. From this fact, we propose another type of instance generator RGEN; it produces a 2-CNF formula with a solution which is optimal for the formula with high probability. However, RGEN produces less structured formulas and a much larger class of formulas than GEN. In fact, we prove the NP-hardness of MAX2SAT over the set of 2-CNF formulas produced by RGEN.     

A Dynamic Motion Control Technique for Human-like Articulated Figures

This paper presents a dynamic motion control technique for human-like articulated figures in a physically based character animation system. This method controls a figure such that the figure tracks input motion specified by a user. When environmental physical input such as an external force or a collision impulse are applied to the figure, this method generates dynamically changing motion in response to the physical input. We have introduced comfort and balance control to compute the angular acceleration of the figure's joints. Our algorithm controls the several parts of a human-like articulated figure separetely through the minimum number of degrees-of-freedom. Using this approach, our algorithm simulates realistic human motions at efficient computational cost. Unlike existing dynamic simulation systems, our method assumes that input motion is already realistic, and is aimed at dynamically changing the input motion in real-time only when unexpected physical input is applied to the figure. As such, our method works efficiently in the framework of current computer games.     

Strength Analysis of Yttria-Stabilized Tetragonal Zirconia Polycrystals

Tensile strength of Y₂O₃-stabilized ZrO₂ polycrystals (Y-TZP) was measured by a newly developed tensile testing method with a rectangular bar. The tensile strength of Y-TZP was lower than that of the three-point bend strength, and the shape of the tensile strength distribution was quite different from that of the three-point bend strength distribution. It was difficult to predict the distribution curve of the tensile strength using the data of the three-point bend strength by one-modal Weibull distribution. The distribution of the tensile strength was analyzed by two- or three-model Weibull distribution coupled with an analysis of fracture origins. The distribution curve of the three-point bend strength which was estimated by multimodal Weibull distribution agreed favorably with that of the measured three-point bend strength values. A two-modal Weibull distribution function was formulated approximately from the distributions of the tensile and three-point bend strengths, and the estimated two-modal Weibull distribution function for the four-point bend strength agreed well with the measured four-point bend strength.     

Agglomeration control of hydroxyapatite nano-crystals grown in phase-separated microenvironments

Materials synthesis processes that require high temperatures consume large quantities of energy that generate an environmental burden. We attempted to synthesize hydroxyapatite (HAp) nano-crystals without firing or melting. “Water in oil” (W/O) emulsions were employed as microreactors for HAp formation. The surfactant-bounded water mediated HAp crystal nucleation, and HAp nano-crystallites were obtained. The obtained particles were aggregates composed of plate-like nano-crystals and monodisperse tiny crystals. Utilization of the W/O emulsions resulted in tunable nucleation frequency and the reactant provision, and yielded HAp nano-crystals with characteristic agglomeration properties.     

A novel chromatographic separation technique using tertiary pyridine resin for the partitioning of trivalent actinides and lanthanides

A novel chromatographic separation technique using a tertiary pyridine type resin has been applied to the partitioning of the trivalent actinides (An) and lanthanides (Ln) and several successful results have been shown. In an alcoholic hydrochloric acid system, the trivalent An were clearly separated from the Ln, while no such group separation was achieved in an alcoholic nitric acid system. On the other hand, the nitric acid system was more effective for the intragroup (i.e. individual) separation of the trivalent An and the Ln than the hydrochloric acid system. On the basis of these results, a novel concept for the partitioning of the trivalent An and Ln using the present separation technique and its flowchart have been proposed with its advantages and disadvantages.     

A fast and compact elimination method of empty elements from a double‐array structure

A double‐array is a well‐known data structure to implement the trie. However, the space efficiency of the double‐array degrades with the number of key deletions because the double‐array keeps empty elements produced by the key deletion. This paper presents a fast and compact elimination method of empty elements using properties of the trie nodes that have no siblings. The present elimination method is implemented by C language. From simulation results for large sets of keys, the present elimination method is about 30–330 times faster than the conventional elimination method and maintains high space efficiency. Copyright © 2003 John Wiley & Sons, Ltd.     

Rod-like β-FeSi2 phase grown on Si (111) substrate

Pure Fe with coverage of 0.5-2.0 nm was deposited on Si (111) 7×7 surfaces by reactive deposition epitaxy (RDE) in an integrated ultrahigh vacuum (UHV) system. Transmission electron microscopy (TEM) confirmed that the as-deposited epitaxial phase exhibits rod-like and equilateral triangular morphology. The as-deposited phase was identified as c-FeSi₂ by electron diffraction and high-resolution transmission electron microscopy. It was found that there exists lattice distortion in epitaxial c-FeSi₂ phase. Upon annealing at 1073 K, the metastable c-FeSi₂ transforms into equilibrium β-FeSi₂ phase, the latter inherits completely the morphology of c-FeSi₂ phase. Based on RDE and subsequent annealing, a new fabrication technique to grow rod-like semiconducting β-FeSi₂ on a Si substrate has been proposed in the present work.     

Te concentration dependent photoemission and inverse-photoemission study of FeSe1?xTex

We have characterized the electronic structure of FeSe_1−xTe_x for various x values using soft x-ray photoemission spectroscopy (SXPES), high-resolution photoemission spectroscopy (HRPES) and inverse photoemission spectroscopy (IPES). The SXPES valence band spectral shape shows that the 2 eV feature in FeSe, which was ascribed to the lower Hubbard band in previous theoretical studies, becomes less prominent with increasing x. HRPES exhibits systematic x dependence of the structure near the Fermi level (E_F): its splitting near E_F and filling of the pseudogap in FeSe. IPES shows two features, near E_F and approximately 6 eV above E_F; the former may be related to the Fe 3d states hybridized with chalcogenide p states, while the latter may consist of plane-wave-like and Se d components. In the incident electron energy dependence of IPES, the density of states near E_F for FeSe and FeTe has the Fano lineshape characteristic of resonant behavior. These compounds exhibit different resonance profiles, which may reflect the differences in their electronic structures. By combining the PES and IPES data the on-site Coulomb energy was estimated at 3.5 eV for FeSe.     

On the onset of fracture as a silicon-based polymer converts into the ceramic phase

Silicon-based polymers evolve into refractory ceramics when heated gradually up to ~1000°C. The conversion is accompanied by the loss of gaseous species, and by a two-fold increase in density. The shrinkage can produce microcracks if the heating rate is too high, or if the specimen is too thick. This communication builds on earlier work whereby the measurement of gas evolution, and its relationship with viscous flow, are related to the onset of fracture in disk-shaped green (polymer) samples. The onset is determined as a function of the thickness of the disks, and of the heating rate. The results are presented in the form of a processing map. The overlay with gas evolution, and strain-rate measurements, suggest that fracture initiates with the release of hydrogen and methane, starting at temperatures near 750°C.