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Hirota Tomomitsu - - 2012
Atopic dermatitis is a common inflammatory skin disease caused by interaction of genetic and environmental factors. On the basis of data from a genome-wide association study (GWAS) and a validation study comprising a total of 3,328 subjects with atopic dermatitis and 14,992 controls in the Japanese population, we report here ...
Zong Jing - - 2012
We proposed a novel anisotropic soft-core potential for spherocylinders that takes into account the degree of overlap between two spherocylinders, thus superior to other soft-core spherocylinder models depending only on the minimum distance between two line segments representing spherocylinders, for example, that used by Vink and Schilling [Phys. Rev. E ...
Koenig Steven P - - 2012
Membranes act as selective barriers and play an important role in processes such as cellular compartmentalization and industrial-scale chemical and gas purification. The ideal membrane should be as thin as possible to maximize flux, mechanically robust to prevent fracture, and have well-defined pore sizes to increase selectivity. Graphene is an ...
Busuladžić M - - 2012
We theoretically investigate high-order above-threshold ionization (HATI) of heteronuclear diatomic molecules applying the molecular strong-field approximation which includes dressing of the molecular bound state. We consider HATI of nitrogen monoxide molecules, which are characterized by the π symmetry of their highest occupied molecular orbital. We show that the HATI spectra ...
Chihara Yasuhiro - - 2012
Abstract Conclusions: Inferior vestibular neuritis (IVN) is a relatively minor subtype of vestibular neuritis (VN) and its clinical characteristics are unique. Objectives: To clarify clinical characteristics of IVN in comparison with conventional VN. Methods: This was a retrospective case series review. Caloric responses and cervical vestibular evoked myogenic potential (cVEMP) ...
Namasivayam Vigneshwaran - - 2012
The selection of active compounds for chemical optimization efforts typically requires the consideration of multiple properties beyond potency. Herein we introduce a multi-objective particle swarm optimization approach to automatically extract compound subsets from large data sets that reveal structure-activity relationship (SAR) information and display physicochemical property distributions that are indicative ...
Deguchi Kazuhiko - - 2012
Quasicrystals are metallic alloys that possess long-range, aperiodic structures with diffraction symmetries forbidden to conventional crystals. Since the discovery of quasicrystals by Schechtman et al. in 1984, there has been considerable progress in resolving their geometric structure. For example, it is well known that the golden ratio of mathematics and art ...
Cerioni Alessandro - - 2012
We present an explicit solver of the three-dimensional screened and unscreened Poisson's equation, which combines accuracy, computational efficiency, and versatility. The solver, based on a mixed plane-wave/interpolating scaling function representation, can deal with any kind of periodicity (along one, two, or three spatial axes) as well as with fully isolated ...
Beltran-Villegas Daniel J - - 2012
The crystallization dynamics of a colloidal cluster is modeled using a low-dimensional Smoluchowski equation. Diffusion mapping shows that two order parameters are required to describe the dynamics. Using order parameters as metrics for condensation and crystallinity, free energy, and diffusivity landscapes are extracted from Brownian dynamics simulations using Bayesian inference. ...
Jakubec Pavol - - 2012
Total syntheses of three structurally complex marine natural products manzamine A, ircinol A, ircinal A are reported. The route pivoted on the construction of a late stage protecting group-free pentacyclic enol triflate coupling partner, from which all three family members were divergently accessed via palladium catalyzed reactions. The rapid synthesis ...
Yang Jerry Zhijian - - 2012
In non-equilibrium molecular dynamics simulations, continuum mechanics quantities can be computed from the position and momentum of the particles based on the classical Irving-Kirkwood formalism. For practical purposes, the implementations of Irving-Kirkwood formulas often involve a spatial averaging using a smooth kernel function. The resulting formula for the stress has ...
Do Hainam - - 2012
Identifying the energy minima of molecular clusters is a challenging problem. Traditionally, search algorithms such as simulated annealing, genetic algorithms, or basin hopping are usually used in conjunction with empirical force fields. We have implemented a basin hopping search algorithm combined with density functional theory to enable the optimization of ...
Kiran B - - 2012
Using global-minima search methods based on the density functional theory calculations of (AlH(3))(n) (n = 1-8) clusters, we show that the growth pattern of alanes for n ≥ 4 is dominated by structures containing hexa-coordinated Al atoms. This is in contrast to the earlier studies where either linear or ring ...
Seyednejad Hajar - - 2012
The aim of this study was to fabricate nanofibrous scaffolds based on blends of a hydroxyl functionalized polyester (poly(hydroxymethylglycolide-co-ε-caprolactone), pHMGCL) and poly(ε-caprolactone) (PCL), loaded with bovine serum albumin (BSA) as a protein stabilizer and vascular endothelial growth factor (VEGF) as a potent angiogenic factor by means of a coaxial electrospinning ...
Chang Chih-Ming - - 2012
Abstract Conclusion: The age-related changes in ocular vestibular-evoked myogenic potentials (oVEMPs) elicited by galvanic vestibular stimulation (GVS) and bone-conducted vibration (BCV) might be attributed to the morphological degeneration of the vestibular system. Objective: This study employed GVS and BCV modes for eliciting oVEMPs in healthy subjects to explore the effect ...
Ramírez R - - 2012
The phase diagram of ice Ih, II, and III is studied by a quasi-harmonic approximation. The results of this approach are compared to phase diagrams previously derived by thermodynamic integration using path integral and classical simulations, as well as to experimental data. The studied models are based on both flexible ...
Bodrenko I V - - 2012
We present an extension of the charge-dipole model for the description of periodic systems. This periodic charge-dipole electrostatic model (PCDEM) allows one to describe the linear response of periodic structures in terms of charge- and dipole-type Gaussian basis functions. The long-range electrostatic interaction is efficiently described by means of the ...
Ungru J - - 2012
Fifteen obese ponies were used in a body weight (BW) reduction programme (BWRP, daily energy intake: 7.0-8.4 MJ/100 kg BW). A frequently sampled intravenous glucose tolerance test was used to assess insulin sensitivity. Subcutaneous adipose tissue biopsies of the tail head were obtained for mRNA gene expression profiles of adiponectin, ...
McCaffery Anthony J - - 2012
State-to-state, collision-induced, energy transfer is followed to equilibrium through sequences of collision cycles in gas ensembles containing vibrationally excited oxygen molecules (v = 8 and 1) in several different atomic and molecular bath gases. Quantum state distributions for each of the constituent species are available at each stage of the ...
Gunduz Bulent - - 2012
Abstract Conclusion: Vibrant Soundbridge (VSB) application to the middle ear windows yields better functional outcomes than conventional hearing aids. However, speech discrimination scores obtained with VSB and conventional hearing aids are similar. Objective: To assess audiological outcomes of round and oval window applications of VSB in comparison with conventional hearing ...
Wang Hsun-Mo - - 2012
Abstract Conclusion: The percentage of the unilateral weakness of the caloric response also reflects the clinical progress of Meniere's disease (MD), including clinical hearing loss. Objective: To evaluate the relationship between hearing status and vestibular function in patients with MD. Methods: Seventy-nine patients with unilateral definite MD underwent bithermal air ...
Moore Katharine W - - 2012
The broad success of optimally controlling quantum systems with external fields has been attributed to the favorable topology of the underlying control landscape, where the landscape is the physical observable as a function of the controls. The control landscape can be shown to contain no suboptimal trapping extrema upon satisfaction ...
Kežić Bernarda - - 2012
Aqueous acetone mixtures represent a good example of perfectly miscible liquids in reality, and that hard to mix in silico. This is related to a key problem in molecular simulations, which is to distinguish between strongly micro-segregated mixtures from phase-separated ones. The Kirkwood-Buff integrals of in silico aqueous mixtures are ...
Maesato Mitsuhiko - - 2012
We report the first observation of spin-flop-induced sharp positive magnetoresistance as large as 100% and nonvolatile magnetoresistive memory in a π-d hybrid molecular conductor, (DIETSe)(2)FeCl(4) [DIETSe = dii-ode(ethylenedithio)tetraselenafulvalene]. The unprecedent-ed magnetotransport phenomena are originating from the coexistence of the spin density wave (SDW) of the quasi-one-dimensional (Q1D) π electrons and ...
Sedlmeier Felix - - 2012
The temperature-dependent solvation of hydrophobic solutes in water is investigated by large-scale molecular dynamics simulations. A simultaneous fit of solvation free energies for spheres and cylinders with radii up to R = 2 nm yields a negative Tolman length on the order of 1 Å at room temperature, equivalent to ...
Cao Qian - - 2012
Intermolecular complexes of phenol with xenon and nitrogen are studied by infrared absorption spectroscopy in a neon matrix and by quantum chemistry calculations. The π complex is theoretically the most stable 1:1 phenol⋅⋅⋅Xe structure, but it has no characteristic shifts in the calculated vibrational spectrum, which complicates its experimental characterization. ...
Verma Prakash - - 2012
The concept of a "consistent," Kohn-Sham (KS) density functional theory (DFT) is discussed, where the functional is able to provide good total energies and its self-consistent potential is such that the KS eigenvalues correspond to accurate approximations to the principal ionization potentials for the molecule. Today, none of the vast ...
Oliveira R C de M - - 2012
In this work, a chemical model for the camphene ozonolysis, leading to carbonyl final products, is proposed and discussed on the basis of the thermochemical properties and kinetic data obtained at density functional theory levels of calculation. The mechanism is initiated by the electrophilic attack of ozone to the double ...
Cawkwell M J - - 2012
Born-Oppenheimer molecular dynamics simulations with long-term conservation of the total energy and a computational cost that scales linearly with system size have been obtained simultaneously. Linear scaling with a low pre-factor is achieved using density matrix purification with sparse matrix algebra and a numerical threshold on matrix elements. The extended ...
Riazi Kermani Farhad - - 2012
A new approach for thin film microextraction (TFME) with mixed-phase sorptive coating is presented. Carboxen/polydimethylsiloxane (CAR/PDMS) and polydimethylsiloxane/divinylbenzene (PDMS/DVB) TFME samplers were prepared using spin coating and glass wool fabric mesh as substrate. The samplers were easily tailored in size and shape by cutting tools. Good durability and flat-shape stability ...
Siednienko Jakub - - 2012
Toll-like receptors (TLRs) sense pathogen-associated molecules and respond by inducing cytokines and type I interferon. Here we show that genetic ablation of the E3 ubiquitin ligase Pellino3 augmented the expression of type I interferon but not of proinflammatory cytokines in response to TLR3 activation. Pellino3-deficient mice had greater resistance against ...
Chwee T S - - 2012
The adsorption energies and changes in surface work functions for benzene on unreconstructed Cu(111), Ag (111), and Au (111) at low coverages have been studied within the framework of dispersion corrected Kohn-Sham density functional theory. Corrections to account for long range dispersive effects between the adsorbate and metal substrate were ...
Mazzola Guglielmo - - 2012
The adiabatic approximation, typically assumed when performing standard Born-Oppenheimer (BO) molecular dynamics, can become unreliable at finite temperature, and specifically when the temperature is larger than the electronic energy gap between the ground state and the low-lying excited states. In this regime, relevant for many important chemical processes, the non-adiabatic ...
Hio Sachiko - - 2012
Abstract Conclusions: This study showed that patients with acoustic tumor (AT) with hearing loss in the contralateral side had severe mood disturbances. It is important for physicians to provide patients who have better hearing in the tumor side with adequate information regarding the possibility of profound bilateral hearing loss and ...
Yuan Wei - - 2012
Electrospinning provides a versatile method for generating fibrous materials from a large variety of substances, including polymers, composites, proteins and nano/micro colloids. In particular, the incorporation of nano/micro particles with polymeric materials is beneficial to many of electrospun fibers with multiple functionalities. This report evaluates the spinnability of a polymer ...
Mosbech Anna - - 2012
Ubiquitin-mediated processes orchestrate critical DNA-damage signaling and repair pathways. We identify human DVC1 (C1orf124; Spartan) as a cell cycle-regulated anaphase-promoting complex (APC) substrate that accumulates at stalled replication forks. DVC1 recruitment to sites of replication stress requires its ubiquitin-binding UBZ domain and PCNA-binding PIP box motif but is independent of ...
Egorov S A - - 2012
In this work, two-dimensional lattice-based self-consistent field theory is used to study the free energy cost associated with the insertion of a nanoparticle into a polymer brush. The nanoparticle is modeled as a cylinder and the self-consistent field equations are formulated on a cylindrical lattice. The use of two-dimensional formalism ...
Liu Xiao Hua - - 2012
In lithium-ion batteries, the electrochemical reaction between the electrodes and lithium is a critical process that controls the capacity, cyclability and reliability of the battery. Despite intensive study, the atomistic mechanism of the electrochemical reactions occurring in these solid-state electrodes remains unclear. Here, we show that in situ transmission electron ...
Carlsson Per-Inge - - 2012
Abstract Conclusion: The most common mutation in the Swedish population was Connexin 26 (C×26) 35delG, which indicates that the percentage of Swedish persons with C×26 mutations and polymorphisms in the GJB2 gene among non-syndromic hearing-impaired (HI) persons is comparable to the rest of Europe. The results strongly support a Swedish ...
Putsche Bernhard - - 2012
The interaction of potassium with mica(001) and its influence on the subsequent film growth of para-hexaphenyl (6P) was studied by Auger electron spectroscopy, thermal desorption spectroscopy, and atomic force microscopy (AFM). Freshly cleaved mica is covered with 0.5 monolayer (ML) of potassium. By intentional potassium deposition in ultra-high vacuum a ...
Bissett Mark Alexander - - 2012
We investigate the effect of mechanical strain on graphene synthesized by chemical vapor deposition (CVD) transferred onto flexible polymer substrates by observing the change in the Raman spectrum and then compare this to the behavior of exfoliated graphene. Previous studies into the effect of strain on graphene have focused on ...
Plant Darren - - 2012
ABSTRACT: INTRODUCTION: In many European countries, restrictions exist around the prescription of anti-tumour necrosis factor (anti-TNF) treatments for rheumatoid arthritis (RA). Eligibility and response to treatment is assessed using the disease activity score 28 (DAS28) algorithm, which incorporates one of two inflammatory markers, erythrocyte sedimentation rate (ESR) or C-reactive protein ...
Sun Yang-Kook - - 2012
Nickel-rich layered lithium transition-metal oxides, LiNi(1-x)M(x)O(2) (M = transition metal), have been under intense investigation as high-energy cathode materials for rechargeable lithium batteries because of their high specific capacity and relatively low cost. However, the commercial deployment of nickel-rich oxides has been severely hindered by their intrinsic poor thermal stability at the ...
Šulc Petr - - 2012
We introduce a sequence-dependent parametrization for a coarse-grained DNA model [T. E. Ouldridge, A. A. Louis, and J. P. K. Doye, J. Chem. Phys. 134, 085101 (2011)] originally designed to reproduce the properties of DNA molecules with average sequences. The new parametrization introduces sequence-dependent stacking and base-pairing interaction strengths chosen ...
Bauer Felix - - 2012
Silk fibers are well known for their mechanical properties such as strength and toughness and their lightweight, making them an interesting material for a variety of applications. Silk mechanics mainly rely on the secondary structure of the underlying proteins. Lacewing egg stalk silk proteins obtain a cross-beta structure with individual ...
Filatov Michael - - 2012
The dependence of the nuclear quadrupole coupling constants (NQCC) on the interaction between electrons and a nucleus of finite size is theoretically analyzed. A deviation of the ratio of the NQCCs obtained from two different isotopomers of a molecule from the ratio of the corresponding bare nuclear electric quadrupole moments, ...
Fukuda Ryoichi - - 2012
The electronic excited states and optical absorption spectrum of C(60) fullerene below 6.2 eV (200 nm) were calculated using the ab initio many-body wavefunction theory of cluster expansion method: the symmetry-adapted cluster-configuration interaction method. Not only optically allowed states but also optically forbidden states were calculated for studying the observed ...
Helmiö Päivi - - 2012
Abstract Conclusion: The WHO surgical checklist is well suited to otorhinolaryngology-head and neck surgery (ORL-HNS) and the users are satisfied with its content. Objectives: Use of the checklist will improve safety in operating rooms (ORs). The checklist has been taken into use in ORL-HNS, and preliminary experiences are promising. However, ...
Chatterjee Avik P - - 2012
The impact of particle clustering and correlation upon the percolation behavior of polydisperse cylinders with finite hard core diameter is examined within an analogy to a lattice percolation problem. Percolation thresholds and percolation and backbone probabilities are explored as functions of the degree of clustering and extent of correlation among ...
Hukkerikar Amol Shivajirao - - 2012
The aim of this work is to develop group-contribution+ (GC+) method (combined group-contribution (GC) method and atom connectivity index (CI) method) based property models to provide reliable estimations of environment-related properties of organic chemicals together with uncertainties of estimated property values. For this purpose, a systematic methodology for property modeling ...
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