Hydrogen Bonds Computing Server (HBCS): an online web server to compute hydrogen-bond interactions and their precision

Hydrogen bonds in biological macromolecules play significant structural and functional roles. They are the key contributors to most of the interactions without which no living system exists. In view of this, a web-based computing server, the Hydrogen Bonds Computing Server (HBCS), has been developed to compute hydrogen-bond interactions and their standard deviations for any given macromolecular structure. The computing server is connected to a locally maintained Protein Data Bank (PDB) archive. Thus, the user can calculate the above parameters for any deposited structure, and options have also been provided for the user to upload a structure in PDB format from the client machine. In addition, the server has been interfaced with the molecular viewers Jmol and JSmol to visualize the hydrogen-bond interactions. The proposed server is freely available and accessible via the World Wide Web at http://bioserver1.physics.iisc.ernet.in/hbcs/.

Density control of ZnO nanowires grown using Au-PMMA nanoparticles and their growth behavior.

Au nanoparticles stabilized by poly(methyl methacrylate) (PMMA) were used as a catalyst to grow vertically aligned ZnO nanowires (NWs). The density of ZnO NWs with very uniform diameter was controlled by changing the concentration of Au-PMMA nanoparticles (NPs). The density was in direct proportion to the concentration of Au-PMMA NPs. Furthermore, the growth process of ZnO NWs using Au-PMMA NPs was systematically investigated through comparison with that using Au thin film as a catalyst. Au-PMMA NPs induced polyhedral-shaped bases of ZnO NWs separated from each other, while Au thin film formed a continuous network of bases of ZnO NWs. This approach provides a facile and cost-effective catalyst density control method, allowing us to grow high-quality vertically aligned ZnO NWs suitable for many viable applications.

Numerical simulation of standing solitons and their interaction

Standing soliton was studied by numerical simulation of ifs governing equation, a cubic Schrodiger equation with a complex conjugate term, which was derived by Miles and was accepted. The value of linear damping in Miles equation was studied. Calculations showed that linear damping effects strongly on the formation of a standing soliton and Laedke and Spatschek stable condition is only a necessary condition, but not a sufficient one. The interaction of two standing solitons was simulated. Simulations showed that the interaction pattern depends on system parameters. Calculations for the different initial condition and its development indicated that a stable standing soliton can be fanned only for proper initial disturbance, otherwise the disturbance will disappear or develop into several solitons.

Insulin analog preparations and their use in children and adolescents with type 1 diabetes mellitus.

Standard or 'traditional' human insulin preparations such as regular soluble insulin and neutral protamine Hagedorn (NPH) insulin have shortcomings in terms of their pharmacokinetic and pharmacodynamic properties that limit their clinical efficacy. Structurally modified insulin molecules or insulin 'analogs' have been developed with the aim of delivering insulin replacement therapy in a more physiological manner. In the last 10 years, five insulin analog preparations have become commercially available for clinical use in patients with type 1 diabetes mellitus: three 'rapid' or fast-acting analogs (insulin lispro, aspart, and glulisine) and two long-acting analogs (insulin glargine and detemir). This review highlights the specific pharmacokinetic properties of these new insulin analog preparations and focuses on their potential clinical advantages and disadvantages when used in children and adolescents with type 1 diabetes mellitus. The fast-acting analogs specifically facilitate more flexible insulin injection timing with regard to meals and activities, whereas the long-acting analogs have a more predictable profile of action and lack a peak effect. To date, clinical trials in children and adolescents have been few in number, but the evidence available from these and from other studies carried out in adults with type 1 diabetes suggest that they offer significant benefits in terms of reduced frequency of nocturnal hypoglycemia, better postprandial blood glucose control, and improved quality of life when compared with traditional insulins. In addition, insulin detemir therapy is unique in that patients may benefit from reduced risk of excessive weight, particularly during adolescence. Evidence for sustained long-term improvements in glycosylated hemoglobin, on the other hand, is modest. Furthermore, alterations to insulin/insulin-like growth factor I receptor binding characteristics have also raised theoretical concerns that insulin analogs may have an increased mitogenic potential and risk of tumor development, although evidence from both in vitro and in vivo animal studies do not support this assertion. Long-term surveillance has been recommended and further carefully designed prospective studies are needed to evaluate the overall benefits and clinical efficacy of insulin analog therapy in children and adolescents with type 1 diabetes.

On the Gas-Liquid Two-Phase Flow Regimes and their Recognition Methods

气液两相流体系是一个复杂的多变量随机过程体系,流型的定义、流型过渡准则和判别方法等方面的研究是多相流学科目前研究的重点内容。本文就与气液两相流流型及其判别有关的研究状况进行了回顾和评述,力图反映近年来气液两相流流型及其判别问题研究的状态和趋势。

Different methods of manufacturing FE-based oxygen carrier particles for reforming via chemical looping, and their effect on performance

Chemical looping combustion (CLC) is a means of combusting carbonaceous fuels, which inherently separates the greenhouse gas carbon dioxide from the remaining combustion products, and has the potential to be used for the production of high-purity hydrogen. Iron-based oxygen carriers for CLC have been subject to considerable work; however, there are issues regarding the lifespan of iron-based oxygen carriers over repeated cycles. In this work, haematite (Fe2O3) was reduced in an N2+CO+CO2 mixture within a fluidised bed at 850°C, and oxidised back to magnetite (Fe3O4) in a H2O+N2 mixture, with the subsequent yield of hydrogen during oxidation being of interest. Subsequent cycles started from Fe3O4 and two transition regimes were studied; Fe3O4↔Fe0.947O and Fe 3O4↔Fe. Particles were produced by mechanical mixing and co-precipitation. In the case of co-precipitated particles, Al was added such that the ratio of Fe:Al by weight was 9:1, and the final pH of the particles during precipitation was investigated for its subsequent effect on reactivity. This paper shows that co-precipitated particles containing additives such as Al may be able to achieve consistently high H2 yields when cycling between Fe3O4 and Fe, and that these yields are a function of the ratio of [CO2] to [CO] during reduction, where thermodynamic arguments suggest that the yield should be independent of this ratio. A striking feature with our materials was that particles made by mechanical mixing performed much better than those made by co-precipitation when cycling between Fe3O4 and Fe0.947O, but much worse than co-precipitated particles when cycling between Fe3O 4 and Fe.

Microdamage Evolution, Energy Dissipation and Their Trans-Scale Effects on Macroscopic Failure

The process of damage evolution concerns various scales, from micro- to macroscopic. How to characterize the trans-scale nature of the process is on the challenging frontiers of solid mechanics. In this paper, a closed trans-scale formulation of damage evolution based on statistical microdamage mechanics is presented. As a case study, the damage evolution in spallation is analyzed with the formulation. Scaling of the formulation reveals that the following dimensionless numbers: reduced Mach number M, damage number S, stress wave Fourier number P, intrinsic Deborah number D*, and the imposed Deborah number De*, govern the whole process of deformation and damage evolution. The evaluation of P and the estimation of temperature increase show that the energy equation can be ignored as the first approximation in the case of spallation. Hence, apart from the two conventional macroscopic parameters: the reduced Mach number M and damage number S, the damage evolution in spallation is mainly governed by two microdamage-relevant parameters: the Deborah numbers D* and De*. Higher nucleation and growth rates of microdamage accelerate damage evolution, and result in higher damage in the target plate. In addition, the mere variation in nucleation rate does not change the spatial distribution of damage or form localized rupture, while the increase of microdamage growth rate localizes the damage distribution in the target plate, which can be characterized by the imposed Deborah number De*.

The vector fields admitting one-parameter spatial symmetry group and their reduction

For a n-dimensional vector fields preserving some n-form, the following conclusion is reached by the method of Lie group. That is, if it admits an one-parameter, n-form preserving symmetry group, a transformation independent of the vector field is constructed explicitly, which can reduce not only dimesion of the vector field by one, but also make the reduced vector field preserve the corresponding ( n - 1)-form. In partic ular, while n = 3, an important result can be directly got which is given by Me,ie and Wiggins in 1994.

Short-and resonant-range interactions between scales in turbulence and their applications

Interactions between different scales in turbulence were studied starting from the incompressible Navier-Stokes equations. The integral and differential formulae of the short-range viscous stresses, which express the short-range interactions between contiguous scales in turbulence, were given. A concept of the resonant-range interactions between extreme contiguous scales was introduced and the differential formula of the resonant-range viscous stresses was obtained. The short- and resonant-range viscous stresses were applied to deduce the large-eddy simulation (LES) equations as well as the multiscale equations, which are approximately closed and do not contain any empirical constants or relations. The properties and advantages of using the multiscale equations to compute turbulent flows were discussed. The short-range character of the interactions between the scales in turbulence means that the multiscale simulation is a very valuable technique for the calculation of turbulent flows. A few numerical examples were also given.

Anisotropic, gradient and metal-like mechanical behaviors of teeth and their implications on tooth functions

The anisotropy and gradient of the elastic modulus and the hardness of teeth were investigated by means of instrumented indentation method. Such properties are attributed to the unique microstructures of teeth based on scanning electron microscopic analysis. By comparing the relationship between the ratio of hardness to the reduced elastic modulus and the ratio of elastic unloading work to the total work of teeth in course of indentation to those of other materials, we found that the material behaviors of teeth display metal-like characteristics rather than ceramics as considered traditionally. These material behaviors and relevant functions are discussed briefly.