Structure and phase behavior of archaeal lipid monolayers

We report X-ray reflectivity (XRR) and grazing incidence X-ray diffraction (GIXD) measurements of archaeal bipolar tetraether lipid monolayers at the air-water interface. Specifically, Langmuir films made of the polar lipid fraction E (PLFE) isolated from the thermoacidophilic archaeon Sulfolobus acidocaldarius grown at three different temperatures, i.e., 68, 76, and 81 °C, were examined. The dependence of the structure and packing properties of PLFE monolayers on surface pressure were analyzed in a temperature range between 10 and 50 °C at different pH values. Additionally, the interaction of PLFE monolayers (using lipids derived from cells grown at 76 °C) with the ion channel peptide gramicidin was investigated as a function of surface pressure. A total monolayer thickness of approximately 30 ? was found for all monolayers, hinting at a U-shaped conformation of the molecules with both head groups in contact with the interface. The monolayer thickness increased with rising film pressure and decreased with increasing temperature. At 10 and 20 °C, large, highly crystalline domains were observed by GIXD, whereas at higher temperatures no distinct crystallinity could be observed. For lipids derived from cells grown at higher temperatures, a slightly more rigid structure in the lipid dibiphytanyl chains was observed. A change in the pH of the subphase had an influence only on the structure of the lipid head groups. The addition of gramicidin to an PLFE monolayer led to a more disordered state as observed by XRR. In GIXD measurements, no major changes in lateral organization could be observed, except for a decrease of the size of crystalline domains, indicating that gramicidin resides mainly in the disordered areas of the monolayer and causes local membrane perturbation, only.     

Exploring the thermodynamic derivatives of the structure factor of dense protein solutions

Using small-angle X-ray scattering data of concentrated solutions of the protein lysozyme taken at different pressures and temperatures, the isothermal pressure derivative and the isobaric temperature derivative of the structure factor S(q) were determined. The pressure derivative of S(q) allows us to test various models for the triplet correlation function g(3). Significant differences were found in comparison to simple liquids reflecting the more complex interaction potential in dense protein solutions.     

A probabilistic foundation for dynamical systems: phenomenological reasoning and principal characteristics of probabilistic evolution

This paper is the second in a series of two. The first paper has been devoted to the detailed explanation of the mathematical formulation of the underlying theoretical framework. Specifically, the first paper shows that it is possible to construct an infinite linear ODE set, which describes a probabilistic evolution. The evolution is probabilistic because the unknowns are expectations, with appropriate initial conditions. These equations, which we name, Probabilistic Evolution Equations (PEE) are linear at the level of ODEs and initial conditions. In this paper, we first focus on the phenomenological reasoning that lead us to the derivation of PEE. Second, the aspects of the PEE construction is revisited with a focus on the spectral nature of the probabilistic evolution. Finally, we postulate fruitful avenues of research in the fields of dynamical causal modeling in human neuroimaging and effective connectivity analysis. We believe that this final section is a prime example of how the rigorous methods developed in the context of mathematical chemistry can be influential in other fields and disciplines.     

Experimental and quantum chemical calculational studies on 2-[(4-propylphenylimino)methyl]-4-nitrophenol

The Schiff base compound 2-[(4-propylphenylimino)methyl]-4-nitrophenol has been synthesized and characterized by IR, UV–Vis, and X-ray single-crystal determination. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartree–Fock (HF) and density functional theory (DFT) with the 6-31G(d) basis set. The calculated results show that the DFT and HF can well reproduce the structure of the title compound. The energetic behaviour of the title compound in solvent media was examined using the B3LYP method with the 6-31G(d) basis set by applying the Onsager and the polarizable continuum model (PCM). The results obtained with these methods reveal that the PCM method provides a more stable structure than Onsager's method. Using the TD-DFT method, electronic absorption spectra of the title compound have been predicted and good agreement with the TD-DFT method and the experimental determination was found. The predicted nonlinear optical properties of the title compound are much greater than those of urea. In addition, DFT calculations of the molecular electrostatic potential and NBO analysis of the title compound were carried out at the B3LYP/6-31G(d) level of theory.     

Bound Analysis Through HDMR for Multivariate Data Modelling - CMMSE

Multivariate data modelling problems consist of a number of nodes with associated function (class) values. The main purpose of these problems is to construct an analytical model to represent the characteristics of the problem under consideration. Because the devices, tools, and/or algorithms used to collect the data may have incapabilities or limited capabilities, the data set is likely to contain unavoidable errors. That is, each component of data is reliable only within an interval which contains the data value. To this end, when an analytical structure is needed for the given data, a band structure should be determined instead of a unique structure. As the multivariance of the given data set increases, divide–and–conquer methods become important in multivariate modelling problems. HDMR based methods allow us to partition the given multivariate data into less variate data sets to reduce the complexity of the given problem. This paper focuses on Interval Factorized HDMR method developed to determine an approximate band structure for a given multivariate data modelling problem having uncertainties on its nodes and function values.     

Gödel type metrics in Einstein–aether theory

Aether theory is introduced to implement the violation of the Lorentz invariance in general relativity. For this purpose a unit timelike vector field is introduced to the theory in addition to the metric tensor. Aether theory contains four free parameters which satisfy some inequalities in order that the theory to be consistent with the observations. We show that the Gödel type of metrics of general relativity are also exact solutions of the Einstein–aether theory. The only field equations are the 3D Maxwell field equations and the parameters are left free except c ₁ ? c ₃ = 1.     

Temperature and Thickness Effects on Electrical Properties of InP Films Deposited by Spray Pyrolysis

InP film samples are prepared by spray pyrolysis technique using aqueous solutions of InCl₃ and Na₂HPO₄, which are atomized with compressed air as carrier gas onto glass substrates at 500°C with different thicknesses of the films. The structural properties of the samples are determined by x-ray diffraction (XRD). It is found that the crystal structure of the InP films is polycrystalline hexagonal. The orientations of all the obtained films are along the c-axis perpendicular to the substrate. The electrical measurements of the samples are obtained by dc four-probe technique on rectangular-shape samples. The effects of temperature on the electrical properties of the InP films are studied in detail.     

Optimizing product assortment under customer-driven demand substitution

The problem of product assortment and inventory planning under customer-driven demand substitution is analyzed and a mathematical model for this problem is provided in this paper. Realistic issues in a retail context such as supplier selection, shelf space constraints, and poor quality procurement are also taken into account. The performance of three modified models, one that neglects customers’ substitution behavior, another that excludes supplier selection decision, and one that ignores shelf space limitations, are analyzed separately with computational experiments. The results of the analysis demonstrate that neglecting customer-driven substitution or excluding supplier selection or ignoring shelf space limitations may lead to significantly inefficient assortments. The effects of demand variability and substitution cost on optimal assortment and supplier selection decisions as well as on the optimal revenue are also investigated. The main contribution of this paper is the development of a practical and flexible model to aid retailers in finding optimal assortments to maximize the expected profit.