R-Local Delaunay Inhibition Model

Unlike in the classical framework of Gibbs point processes (usually acting on the complete graph), in the context of nearest-neighbour Gibbs point processes the nonnegativeness of the interaction functions do not ensure the local stability property. This paper introduces domain-wise (but not pointwise) inhibition stationary Gibbs models based on some tailor-made Delaunay subgraphs. All of them are subgraphs of the R-local Delaunay graph, defined as the Delaunay subgraph specifically not containing the edges of Delaunay triangles with circumscribed circles of radii greater than some large positive real value R. The usual relative compactness criterion for point processes needed for the existence result is directly derived from the Ruelle-bound of the correlation functions. Furthermore, assuming only the nonnegativeness of the energy function, we have managed to prove the existence of the existence of R-local Delaunay stationary Gibbs states based on nonnegative interaction functions thanks to the use of the compactness of sublevel sets of the relative entropy. In memory of Etienne Bertin.     

Chiral separations using polymeric dipeptide surfactants: effect of number of chiral centers and steric factors.

Two polymeric dipeptide chiral surfactants (PDCSs), poly sodium N-undecanoyl isoleucyl-valinate (SUILV) with three chiral centers and poly sodium N-undecanoyl leucyl-valinate (SULV) with two chiral centers, have been evaluated and compared as chiral pseudo-stationary phases in electrokinetic capillary chromatography. The performance of these surfactants, in terms of enantioselectivity was examined using anionic, cationic and neutral analytes. Analyses of the data suggest that the enantiomeric resolutions of the analytes with these two PDCSs are dependent upon steric factors rather than number of stereogenic centers.     

Design and synthesis of benzodiazepine-1,2,3-triazole hybrid derivatives as selective butyrylcholinesterase inhibitors

Molecular Diversity - A new series of compounds based on benzodiazepine-1,2,3-triazole were synthesized and evaluated as cholinesterase inhibitors by Ellman’s method. The compounds proved to...     

Rational design of inhibitors against LpxA protein of Acinetobacter baumannii using a virtual screening method

BackgroundAcinetobacter baumannii is a highly antimicrobial resistant nosocomial pathogen. Resistance to currently used antibiotics has limited effective drugs against this bacterium. This study aimed to propose a rational inhibitor design against the LpxA protein of A. baumannii using a virtual screening method based on a similar structure of ligands.MethodsIn this study, we targeted LpxA protein, which is involved in the early stage of LPS biosynthesis. In the next step, we used Peptide920 and 1,2- Ethanediol as templates to find similar compounds using Drugbank and Zinc15 webservers, respectively. Subsequently, molecular dynamics (MD) simulations were carried out for LpxA protein and two complexes of ZINC895081 and Macrolactam-1 which represented the highest binding affinity and best conformation. Finally, ADMET properties, water solubility and drug-likeness of the desired compounds were evaluated using SwissADME and DruLiTo softwares.ResultsAccording to considered criteria, Drugbank suggested 5 compunds including Ilomastat, Macrolactam-1, Macrolactam-2, Macimorelin, and Oglufanide. On the other hand, Zinc15 webserver suggested 4 compunds including ZINC895048, ZINC895081, ZINC901061 and ZINC1531008. The result of the HDOCK server and Molegro virtual docker (MVD) showed that Macrolactam-1 and ZINC895081 (Citrate) had the highest docking score. In addition, MD simulations showed that ZINC895081 and Macrolactam-1 ligands have the stable binding to the LpxA protein. According to Lipinski's rule, these two compounds are non-carcinogenic, non-toxic and promising inhibitors against LpxA of A. baumannii.ConclusionIt seems that Macrolactam-1 and ZINC895081 (Citrate) are two valuable promising inhibitors against the LpxA protein of A. baumannii. Further in vitro and in vivo experiments are needed to confirm the capabilities of these proposed compounds against A. baumannii.     

The effect of different drying methods on band gap energy and femtosecond LIDT of nano-porous anti-reflective silica thin films

In this work, nano-porous anti-reflective silica thin films are deposited on the quartz samples by dip-coating in silica sol–gel. After dip-coating, the samples are divided into three groups and each group is heated in an oven with a different drying method. The effect of the heating methods on the morphology and optical properties of the coated layers are studied by SEM imaging and measuring optical transmission of the samples. Then based on the transmission data and calculation of absorption coefficient of the layers, the band gap energy of the silica thin films is calculated. In addition, laser induced damage threshold (LIDT) of the samples are measured by using 35 fs, 100 mJ femtosecond laser pulses. It can be seen that there is a distinct correlation between band gap energy and LIDT of the samples which both of them have been affected by heating method of the coated samples.     

Interfacial activity of reactive compatibilizers in polymer blends

The influence of a reactive block copolymer compatibilizer on the breakup of polymer fibers in the quiescent conditions is investigated using the breaking thread method (BTM). The compatibilizer is either localized at the interface of two polymers or incorporated in the bulk of thread phase. Moreover, the nominal interfacial tension between two polymers is estimated as a function of compatibilizer concentration for both types of samples using Tomotika theory. It is shown that assembling of compatibilizer molecules at the interface of two immiscible polymers can result in very different dynamic of thread breakup compared to samples containing the compatibilizer in the bulk phase. We observe a reduction in the rate of thread breakup (kinetic of stabilization) when compatibilizer is incorporated in the bulk of thread phase. Such effect is more significant when compatibilizer is localized at the interface of two fluids. Additionally, the mode of thread breakup is sensitive to the compatibilizer location since a beads-on-a-string (BOAS) morphology is observed when compatibilizer is localized at the interface. In conclusion, the usual attribution of interfacial activity of compatibilizer in polymer blends may be originated from their random presence at the interface rather than thermodynamically favored diffusion to the interface.     

Nonlinear Diameter Preserving Maps Between Certain Function Spaces

Let X, Y be compact Hausdorff spaces and A, B be subspaces of C(X) and C(Y), respectively, containing the constant functions such that B is point separating and the evaluation functionals are linearly independent on B. In this paper, we give the general form of a surjective, not assumed to be linear, diameter preserving map \({T:A \longrightarrow B}\) for the case where A is dense in C(X). Fixing a point \({x_1\in X}\), we show that there exist a subset \({Y_0}\) of Y, a scalar \({\beta\in \mathbb{T}}\), a bijective continuous map \({\Psi: Y_0 \longrightarrow X}\) and a constant function \({\alpha: Y_0 \longrightarrow \{-1,1\}}\) such that

$$\begin{aligned}T_{1} f(y) - T_{1} f(y_{1}) = & \beta ({\rm Re} (f(\Psi(y)) - f(\Psi(y_{1}))) \\ & + \alpha(y) i {\rm Im} (f(\Psi(y)) - f(\Psi(y_{1}))))\end{aligned}$$

for all \({f\in A}\) and \({y\in Y_0}\), where \({T_1=T-T0}\) and \({\Psi(y_1)=x_1}\). In particular, either

$$T_1(f)(y)=\beta f(\Psi(y))+L(f) \qquad (f\in A,y\in Y_0),$$

or

$$T_1(f)(y)=\beta \overline{f(\Psi(y))}+L(f) \qquad (f\in A, y\in Y_0),$$

holds for some functional L on A, which is linear (resp. real-linear) whenever T is so.

     

Direct numerical simulations of second-order Stokes wave driven smooth-walled oscillatory channel: investigation of net current formation

In wall-bounded time-periodic flows, nonlinearity, associated with higher harmonic term(s) in velocity and/or acceleration outside the boundary layer, can significantly change the wall turbulence compared with that in the linear Stokes Boundary Layer. A significant feature of a nonlinear wall-bounded turbulent time-periodic flow is the formation of a net current which has not yet been mechanistically explained. This study investigates the effects of asymmetric velocity outside the boundary layer on wall turbulence and net current formation through Direct Numerical Simulations of a smooth-walled planar channel driven by the Second-order Stokes Wave. Simulation results suggest that net current characteristics depend on whether developed turbulence is present. When turbulence is developed, asymmetric viscous length scale is found to be the primary reason of the net current whereby a vertical offset between negative and positive Reynolds shear stress profiles, associated with forward and reverse flows, respectively, is created in a cycle. After averaging over a cycle, residual Reynolds shear stress, which drives the net current, is observed to be within the offset layer.