A graph theoretical approach to the effect of mutation on the flexibility of the DNA binding domain of p53 protein

Tumor suppressor protein p53 becomes inactive due to mutation on its DNA binding core domain leading to misbehavior of this protein and preventing its interaction with DNA. In the present study, changes of the protein conformation by five hot spot mutations of T-p53C were assessed preventing the mutants wild-type (WT) behavior. While studies of this nature were undertaken both experimentally and theoretically, the focus is fundamentally on the effects of the mutation on the dynamics of the protein. Hence, the basic concept underlying this study is the change in flexibility or rigidity of the protein. It was found that stable variant T-p53C (PDB-ID: 1uol) that is structurally and functionally very close to wild-type p53 is the most rigid structure and each single carcinogenic mutation on it makes the structure more flexible. We hypothesize that these changes of the molecule’s flexibility disrupt the network of hydrogen bonds associated with the interaction of WT not only at interaction but in the internal structures of the mutants as well, which prevents them from interacting in the WT fashion loosing the anti-cancer properties of WT.     

Existence and Properties of Radial Solutions of a Sub-linear Elliptic Equation

A non lipschitzian nonlinear elliptic equation is reviewed and results of existence, uniqueness, positivity and classification are proved using direct methods derived from the equation.     

Numerical Analysis of the Impact of Nanofluids and Vapor Grooves Design on the Performance of Capillary Evaporators

This paper discusses the impact of nanofluids and vapor grooves position on the performance of capillary evaporators. The phase change that occurs within the wick structure is simulated using a 2D transient mathematical model. The model combines Darcy’s law, Langmuir’s law, and energy equations to describe the heat and mass transfers inside the wick and the metallic wall. A comparison with experimental visualizations and numerical simulations is proposed. The analysis was performed for water and aluminum oxide nanoparticles with three volume concentrations of nanoparticles. Also, the effect of the vapor grooves configuration on the capillary evaporator performance is studied. The numerical results show that substituting water with nanofluids had a significant effect in reducing the evaporator temperature and the pressure drop in the whole loop. The present work has also shown that the contact between the metallic wall and the wick is an important element that must be taken into account in the design of the evaporator.     

Study of a primal-dual algorithm for equality constrained minimization

The paper proposes a primal-dual algorithm for solving an equality constrained minimization problem. The algorithm is a Newton-like method applied to a sequence of perturbed optimality systems that follow naturally from the quadratic penalty approach. This work is first motivated by the fact that a primal-dual formulation of the quadratic penalty provides a better framework than the standard primal form. This is highlighted by strong convergence properties proved under standard assumptions. In particular, it is shown that the usual requirement of solving the penalty problem with a precision of the same size as the perturbation parameter, can be replaced by a much less stringent criterion, while guaranteeing the superlinear convergence property. A second motivation is that the method provides an appropriate regularization for degenerate problems with a rank deficient Jacobian of constraints. The numerical experiments clearly bear this out. Another important feature of our algorithm is that the penalty parameter is allowed to vary during the inner iterations, while it is usually kept constant. This alleviates the numerical problem due to ill-conditioning of the quadratic penalty, leading to an improvement of the numerical performances.     

SmI2-Mediated 3-exo-trig cyclisation of δ-oxo-α,β-unsaturated esters to cyclopropanols and derivatives

In the presence of samarium diiodide and a proton source, δ-oxo-γ,γ-disubstituted-α,β-unsaturated esters of general formula R-CO-C(R′,R′)-CHCH-CO₂Bn readily cyclise to trans-cyclopropanol products and/or lactones derived from the cis isomers. For R=aryl, good stereoselectivities (ca 90%) in favor of the alcohols are generally obtained while a mixture of alcohols and lactones is obtained with R=alkyl or H. For R=cyclopropyl, the lactone is exclusively obtained in more than 90% yield. A mechanistic rationalisation of these variations of diastereoselectivity is proposed.     

Fast synthesis of ZnO nanostructures by laser-induced chemical liquid deposition

ZnO nanostructures were obtained by directly irradiating a small volume of a solution of precursor on a fused-quartz substrate using an unfocused continuous wave CO₂ laser for 2-30 s at laser powers ranging from 20 to 40 W. The laser-based thermochemistry approach allows rapid non-isothermal heating and convection enhanced mass transport which opens new growth mechanisms for the rapid deposition of nanomaterials at predetermined locations on a substrate. The deposits consist of a variety of ZnO nanostructure morphologies, including aggregated nanoparticles, nanorods, faceted nanocrystals and nanowires. The samples were characterized by scanning and transmission electron microscopy, X-ray diffraction and photoluminescence spectroscopy. They were found to exhibit an intense room-temperature photoluminescence, which is characterized by the presence of a strong UV peak around 390 nm and no visible emission. The relationship between the PL signal characteristics and specific ZnO nanostructures was investigated in order to point up optimal nanostructures for possible luminescent devices.     

A new access to ring-fused cyclopropanols through samarium diiodide-induced 3-exo-trig-cyclisations

Benzobicyclic δ-oxo-α,β-unsaturated esters easily prepared from tetralones or benzosuberone, readily cyclise in the presence of samarium diiodide and tert-butanol according to a totally syn mode, leading selectively to ‘cis’ ring-fused cyclopropanols that spontaneously lactonise to tetracyclic compounds.     

Block filtering decomposition

This paper introduces a new preconditioning technique that is suitable for matrices arising from the discretization of a system of PDEs on unstructured grids. The preconditioner satisfies a so‐called filtering property, which ensures that the input matrix is identical with the preconditioner on a given filtering vector. This vector is chosen to alleviate the effect of low‐frequency modes on convergence and so decrease or eliminate the plateau that is often observed in the convergence of iterative methods. In particular, the paper presents a general approach that allows to ensure that the filtering condition is satisfied in a matrix decomposition. The input matrix can have an arbitrary sparse structure. Hence, it can be reordered using nested dissection, to allow a parallel computation of the preconditioner and of the iterative process. We show the efficiency of our preconditioner through a set of numerical experiments on symmetric and nonsymmetric matrices. Copyright © 2014 John Wiley & Sons, Ltd.