The Tyrosine Gate of the Bacterial Lectin FimH: A Conformational Analysis by NMR Spectroscopy and X‐ray Crystallography

Urinary tract infections caused by uropathogenic E. coli are among the most prevalent infectious diseases. The mannose‐specific lectin FimH mediates the adhesion of the bacteria to the urothelium, thus enabling host cell invasion and recurrent infections. An attractive alternative to antibiotic treatment is the development of FimH antagonists that mimic the physiological ligand. A large variety of candidate drugs have been developed and characterized by means of in vitro studies and animal models. Here we present the X‐ray co‐crystal structures of FimH with members of four antagonist classes. In three of these cases no structural data had previously been available. We used NMR spectroscopy to characterize FimH–antagonist interactions further by chemical shift perturbation. The analysis allowed a clear determination of the conformation of the tyrosine gate motif that is crucial for the interaction with aglycone moieties and was not obvious from X‐ray structural data alone. Finally, ITC experiments provided insight into the thermodynamics of antagonist binding. In conjunction with the structural information from X‐ray and NMR experiments the results provide a mechanism for the often‐observed enthalpy–entropy compensation of FimH antagonists that plays a role in fine‐tuning of the interaction.     

Heat capacities of both PMMA stereomers: Comparison between atomistic simulation and experimental data

The domains of time and space generally covered by full atomistic simulation (AS) to represent the glass transition temperature, T_g, are very small. Physical interpretations of the phenomena occurring at this transition are inevitably limited. To specifically address such limitation, behavior of the heat capacity that accounts for the freezing of the degrees of freedom as temperature is decreased, is investigated. The selected polymer is poly(methyl methacrylate) since it offers the opportunity to exhibit a different T_g according to the tacticity of its chain. AS and experimental data are thus compared to a theoretical model that takes into account three contributions to the leap in the heat capacity occurring at T_g. The comparison discloses that an excellent agreement is obtained between simulated and experimental contributions from vibrations and free volume. However, from an AS viewpoint changes in the conformation weakly contribute to this leap. Despite this discrepancy local contributions to the glass transition as predicted by atomistic simulation, are sufficient to determine T_g.     

Membrane‐Surface Anchoring of Charged Diacylglycerol‐Lactones Correlates with Biological Activities

Synthetic diacylglycerol‐lactones (DAG‐lactones) are effective modulators of critical cellular signaling pathways, downstream of the lipophilic second messenger diacylglycerol, that activate a host of protein kinase C (PKC) isozymes and other nonkinase proteins that share similar C1 membrane‐targeting domains with PKC. A fundamental determinant of the biological activity of these amphiphilic molecules is the nature of their interactions with cellular membranes. This study examines the biological properties of charged DAG‐lactones exhibiting different alkyl groups attached to the heterocyclic nitrogen of an α‐pyridylalkylidene chain, and particularly the relationship between membrane interactions of the substituted DAG‐lactones and their respective biological activities. Our results suggest that bilayer interface localization of the N‐alkyl chain in the R² position of the DAG‐lactones inhibits translocation of PKC isoenzymes onto the cellular membrane. However, the orientation of a branched alkyl chain at the bilayer surface facilitates PKC binding and translocation. This investigation emphasizes that bilayer localization of the aromatic side residues of positively charged DAG‐lactone derivatives play a central role in determining biological activity, and that this factor contributes to the diversity of biological actions of these synthetic biomimetic ligands.     

Effect of Silicone Carbide on the Elastic Properties of Starch‐Based Composites: A Three‐Phase Model

The effect of a rigid filler on the elastic properties of starch‐based composites is investigated. Thermomolding of the targeted composite is conducted using a starch matrix with varying silicone carbide content. Mechanical testing reveals that the composite's Young modulus cannot be rationalized using two‐phase analytical models. The effect of a weak interphase region is highlighted using a finite‐element model that assumes the generation of virtual microstructures. Numerical results are discussed by describing the influence of the structural and interphase parameters on the composite's elastic modulus. Identification of optimal interphase parameters quantitatively demonstrates the weak adhesion between intrinsic phases for all studied filler fractions.

     

Comparison of Properties of New Sources of Partially Purified Inulin to Those of Commercially Pure Chicory Inulin

Newly developed inulin powders were prepared from roots of Asparagus falcatus (AF) and Taraxacum javanicum (TJ) plants grown in Sri Lanka. Inulin content, analyzed by enzymatic spectrophotometric as well as high‐performance liquid chromatographic methods, showed that AF and TJ inulin powders contain 65.5% and 45.4% (dry wt) inulin, respectively, compared with 72% dry wt in the commercially available chicory inulin. Treating the AF and TJ inulin powders using ion exchange techniques significantly (P < 0.05) reduced their contents of micro (Zn, Cu, Mn, Fe) and macro (Na, K, Ca, Mg) elements. Enzymatic hydrolysis of inulin into fructose and glucose by fructanase, and FT‐IR analyses proved that the developed AF and TJ inulins have characteristic molecular composition similar to commercial inulin. TJ inulin contained significantly (P < 0.05) greater amounts of total phenolics (4.37 mg GAE/g), total flavonoids (2.79 mg QE/g), and antioxidant capacity (833.11 mM TE/g) than AF inulin, which contained 1.33 mg GAE/g of total phenolics, 0.43 mg QE/g of total flavonoids, and 406.26 mM TE/g antioxidant capacity. The current study suggests that the newly developed inulin from AF and TJ roots could be used as an alternative commercial source of inulin for the food industry.     

Development of a fluidized bed thermogravimetric analyzer

A new fluidized bed thermogravimetric analyzer (FB‐TGA) was developed that introduces two major particularities: the pseudo variation of the weight of the reactor and the special strategy for gas flow rate adjustment according to temperature. A momentum balance was performed on the reactor and the pseudo variation of the reactor weight was evaluated by measuring the pressure drop through the gas distributor and filter. The real weight loss of the reactor was obtained by subtracting the pseudo variation of the weight from the total weight loss measured by the load cell. In addition, a special program for the gas flow rate as a function of temperature was developed and used; so the minimum fluidization regime is maintained throughout all of the experiments. The validation test of the FB‐TGA was carried out on calcium hydroxide decomposition, and the results were compared with those obtained from the conventional TGA. Diffusion control was suppressed by the application of the FB‐TGA, which was confirmed by the x‐ray diffraction analysis on the treated samples. © 2014 American Institute of Chemical Engineers AIChE J, 61: 84–89, 2015     

Performance comparison of space-time block coded and cyclic delay diversity MC-CDMA systems

Spatial diversity is a widely applied technique for enhancing wireless system performance since it greatly reduces the detrimental effects of multipath fading. Space-time block codes have been considered the best choice for transmit diversity in narrowband environments, but their use in broadband channels is questionable due to their inability to pick up multipath diversity. However, when used in conjunction with an MC-CDMA system, they achieve not only full spatial but also variable multipath diversity depending on the employed spreading. In comparison, cyclic delay diversity is an attractive approach to achieve spatial and multipath diversity. Its simplicity and conformability with current standards makes it desirable for multicarrier systems. Previous studies suggest that CDD is only advantageous with an outer channel code for OFDM systems. In this article, we compare STBCs and CDD applied to an MC-CDMA system in terms of complexity and performance. It is shown that for an MC-CDMA system, CDD benefits from spreading and channel coding that makes it very competitive with STBCs, particularly since it is applicable to any number of transmit antennas with no loss in rate.     

A smart multi-user massive MIMO system for next G Wireless communications using evolutionary optimized antenna selection

Recently multiserver queues with setup times have been extensively studied because they have applications in power-saving data centers. A challenging model is the M/M/c/Setup queue where a server is turned off when it is idle and is turned on if there are some waiting jobs. Recently, Gandhi et al. (in: Proceedings of the ACM SIGMETRICS, pp. 153–166, ACM, 2013; Queueing Syst. 77(2):177–209, 2014) obtain the generating function of the number of jobs in the system, as well as the Laplace transform of the response time using the recursive renewal reward approach and the distributional Little’s law (Keilson and Servi in Oper Res Lett 7(5):223– 227, 1988). In this paper, we derive exact solutions for the joint stationary queue length distribution of the same model using two alternative methodologies: generating function approach and matrix analytic method. The generating function approach yields exact closed form expressions for the joint stationary queue length distribution and the conditional decomposition formula. On the other hand, the matrix analytic approach leads to an exact recursive algorithm to calculate the joint stationary distribution and performance measures so as to provide some application insights.