Study of Tamiflu sensitivity to variants of A/H5N1 virus using different force fields

An accurate estimation of binding free energy of a ligand to receptor ΔG(bind) is one of the most important problems in drug design. The success of solution of this problem is expected to depend on force fields used for modeling a ligand-receptor complex. In this paper, we consider the impact of four main force fields, AMBER99SB, CHARMM27, GROMOS96 43a1, and OPLS-AA/L, on the binding affinity of Oseltamivir carboxylate to the wild-type and Y252H, N294S, and H274Y mutants of glycoprotein neuraminidase from the pandemic A/H5N1 virus. Having used the molecular mechanic-Poisson-Boltzmann surface area method, we have shown that ΔG(bind), obtained by AMBER99SB, OPLS-AA/L, and CHARMM27, shows the high correlation with the available experimental data. They correctly capture the binding ranking Y252H → WT → N294S → H274Y observed in experiments (Collins, P. J. et al. Nature 2008, 453, 1258). In terms of absolute values of binding scores, results obtained by AMBER99SB are in the nearest range with experiments, while OPLS-AA/L, which is applied to study binding of Oseltamivir to the influenza virus for the first time, gives rather big negative values for ΔG(bind). GROMOS96 43a1 provides a lower correlation as it supports Oseltamivir to be more resistant to N294S than H274Y. Our study suggests that force fields have pronounced influence on theoretical estimations of binding free energy of a ligand to receptor. The effect of all-atom models on dynamics of the binding pocket as well as on the hydrogen-bond network between Oseltamivir and receptors is studied in detail. The hydrogen network, obtained by GROMOS, is weakest among four studied force fields.     

Recurrent points and non-wandering points of graph maps

Let G be a graph and f:G→G be a continuous map. Denote by P(f), R(f) and Ω(f) the sets of periodic points, recurrent points and non-wandering points of f, respectively. In this paper we show that: (1) If L=(x,y) is an open arc contained in an edge of G such that {fm(x),fk(y)}⊂(x,y) for some m,k∈N, then R(f)∩(x,y)≠∅; (2) Any isolated point of P(f) is also an isolated point of Ω(f); (3) If x∈Ω(f)−Ω(fn) for some n∈N, then x is an eventually periodic point. These generalize the corresponding results in W. Huang and X. Ye (2001) [9] and J. Xiong (1983, 1986) [17] and [19] on interval maps or tree maps.     

Numerical approximation for a Baer-Nunziato model of two-phase flows

We present a well-balanced numerical scheme for approximating the solution of the Baer-Nunziato model of two-phase flows by balancing the source terms and discretizing the compaction dynamics equation. First, the system is transformed into a new one of three subsystems: the first subsystem consists of the balance laws in the gas phase, the second subsystem consists of the conservation law of the mass in the solid phase and the conservation law of the momentum of the mixture, and the compaction dynamic equation is considered as the third subsystem. In the first subsystem, stationary waves are used to build up a well-balanced scheme which can capture equilibrium states. The second subsystem is of conservative form and thus can be numerically treated in a standard way. For the third subsystem, the fact that the solid velocity is constant across the solid contact suggests us to compose the technique of the Engquist-Osher scheme. We show that our scheme is capable of capturing exactly equilibrium states. Moreover, numerical tests show the convergence of approximate solutions to the exact solution.     

Highly sensitive phototransistor with crystalline microribbons from new π-extended pyrene derivative via solution-phase self-assembly

A new pyrene-cored π-conjugated molecule has been synthesized through Sonogashira coupling reaction. The single-crystalline microribbon-based FET exhibited the highest mobility of 0.7 cm(2) V(-1) s(-1) (I(on)/I(off) > 10(6)). Single-crystalline microribbons were employed to operate in an organic phototransistor (OPT) under very low light intensity (I = 5.6 μW cm(-2)).     

Effects of all-atom force fields on amyloid oligomerization: replica exchange molecular dynamics simulations of the Aβ(16-22) dimer and trimer

The aim of this work is to investigate the effects of molecular mechanics force fields on amyloid peptide assembly. To this end, we performed extensive replica exchange molecular dynamics (REMD) simulations on the monomer, dimer and trimer of the seven-residue fragment of the Alzheimer's amyloid-β peptide, Aβ(16-22), using the AMBER99, GROMOS96 and OPLS force fields. We compared the force fields by analysing the resulting global and local structures as well as the free energy landscapes at 300 K. We show that AMBER99 strongly favors helical structures for the monomer and does not predict any β-sheet structure for the dimer and trimer. In contrast, the dimer and trimer modeled by GROMOS96 form antiparallel β-sheet structures, while OPLS predicts diverse structures. Overall, the free energy landscapes obtained by three force fields are very different, and we also note a weak structural dependence of our results on temperature. The implications of this computational study on amyloid oligomerization, fibril growth and inhibition are also discussed.     

Interspecies comparison of chemical composition and anxiolytic-like effects of lavender oils upon inhalation

Essential oils have traditionally been used for decades to alleviate the symptoms of various mental problems. In terms of anxiolytic-like properties, lavender oil is probably the most commonly used and best-studied essential oil. Although there is compositional variance among the oils extracted from different origins, there have been few studies performed to date to investigate how these differences affect the expression of anxiolytic-like activity. This paper discusses the interspecies differences and contributions of the main constituents in the expression of anxiolytic-like effects upon inhalation, as assessed in mice by the elevated-plus maze test, by comparing the essential oils from six different species of Lavandula. The results showed qualitative and quantitative variations in the tested oils, which results in significant differences in their anxiolytic-like activities. Our findings also suggest that linalyl acetate (LA) works synergistically with linalool (LO) and that the presence of both LA and LO is essential for the whole oil to work as an inhaled anti-anxiety agent.     

On a multistage discrete stochastic optimization problem with stochastic constraints and nested sampling

Mathematical Programming -     

Exact inversion of a compound conical Radon transform and a novel nuclear imaging principleInversion exacte d'une transformation conique de Radon composée et nouveau principe d'imagerie nucléaire

A new integral transform arising from a theory of imaging based on Compton scattering is introduced and the explicit expression for its inverse is established. Its properties serve as foundation to a new nuclear emission imaging principle. To cite this article: M.K. Nguyen, T.T. Truong, C. R. Acad. Sci. Paris, Ser. I 335 (2002) 213–217.     

The influence of polytetrafluorethylene reduction on the capacity loss of the carbon anode for lithium ion batteries

To date, the lithium ion battery has become the focus of secondary battery studies. A considerable capacity loss during the first lithiation of its carbon electrode is a severe drawback of this kind of battery. It has been suggested frequently that the capacity loss was caused by the decomposition of the electrolyte on the surface of the carbon electrode. However, the contribution of binder reduction to this capacity loss has never been considered until now. This paper deals with the binder polytetrafluorethylene (PTFE) reduction and finds that it plays an important part in the capacity loss. It is found that (1) the capacity loss increased with increasing PTFE binder content, (2) the X-ray diffraction peaks corresponding to the PTFE, binder became weaker, while more of the lithium was consumed by the carbon electrode, and disappeared when the consumed amount of lithium exceeded the theoretical value of 1070 mAh per gram of PTFE and (3) the height of the high voltage plateau of the electrochemical titration curves was just a function of storage time, and the length of the plateau was a function of the PTFE content.     

体积相位全息光栅的设计与制备

本文指出全息干版薄膜在曝光后处理过程中的收缩性和折射率变化对制备全息光栅的周期、倾斜度、布喇格入射角及衍射角的影响问题,并根据实验数据对光栅设计进行修正,再结合Kogelnik衍射方程及折射率调制度和曝光量的线性关系,在实验中基本上能准确设计出指定周期、倾斜度和衍射效率的全息光栅。