Reaction between ellagic acid and an ultimate carcinogen

The reaction coordinate between a typical ultimate carcinogen benzo[a]pyrene-7,8-diol-9,10-epoxide (BPDE) and ellagic acid, a proven chemopreventive agent active against cancers caused by polycyclic aromatic hydrocarbons (PAHs), was examined by density functional theory (DFT) and semiempirical MO calculations, and activation energy was calculated. The effect of a polar environment was included using Tomasi and the Langevin dipoles methods. The calculated BPDE/ellagic acid reaction free energy of activation is found to be in decent agreement with experimental data [Sayer, J. M. et al. J. Am. Chem. Soc. 1982, 104, 5562-5564]. This work sheds light on the mechanism of action of ellagic acid. Quantum chemical calculations of this kind are valuable for the design of ellagic acid derivatives with even lower activation energy and increased reactivity toward ultimate carcinogens as well as controlled reactivity toward DNA.     

29Si and 27Al MAS NMR assessment of the C-(A-) S–H nanomolecular structure of Ultra-High-Performance Concrete (UHPC) modified with pyrogenic oxides

Ultra-High Performance Concrete (UHPC) that contains pyrogenic oxides (Pox) and has been heat-cured with microwave energy reaches as high as 420 MPa after 1 day. The influence of microwave curing on the strength gain is much more pronounced in UHPC than in normal concrete. ²⁹Si and ²⁷Al MAS NMR nanomolecular structure investigation of Ultra-High-Performance Concrete (UHPC) modified with nanoscale pozzolans (pyrogenic oxides) reveals significant differences from other concrete types that may explain such high early strength. There is an increase in polymerization degree of C-(A) S–H (C–S–H containing Al) phase of the UHPC modified with pyrogenic oxides, followed by a trend of substitution of silicon atoms on the Q? sites of C–S–H (calcium-silicate-hydrates) through aluminum atoms. The mean chain length (MCL) and degree of connectivity (Dc) are the highest for pyrogenic oxides containing UHPC that have been cured with microwave energy. The increase of polymerization degree is more pronounced for alumina-based pyrogenic oxide containing UHPC.     

A Novel Sensor Based on Carbon Paste Electrode Modified with Polypyrrole/Multi-walled Carbon Nanotubes for the Electrochemical Detection of Cytostatic Drug Rapamycin

The electrocatalytic oxidation of rapamycin, one of the most studied immunosuppressant, cancer-preventing drug, is investigated for the first time on the surface of the modified carbon paste electrode prepared by incorporating multi-walled carbon nanotubes (MWCNTs) and conductive polymer pyrrole using differential pulse voltammetry (DPV). Rapamycin exhibited a well-defined oxidation peak at +1.1 V (versus Ag/AgCl) in Briton Robinson buffer solution with a pH 4.0. Effect of the most important experimental parameters was optimized and obtained signals are linear to the concentration of rapamycin in the range from 0.1 to 20 μM with 0.06 μM limit of detection. The repeatability is calculated as ±2 % and the reproducibility as ±5 %. The possible interfering compounds were tested showing negligible effect and the sensor was successfully applied for the determination of rapamycin in commercial pharmaceutical formulations with obtained recoveries in the range from 98 % to 102 %.     

Semidefinite programming and sums of hermitian squares of noncommutative polynomials

An algorithm for finding sums of hermitian squares decompositions for polynomials in noncommuting variables is presented. The algorithm is based on the “Newton chip method”, a noncommutative analog of the classical Newton polytope method, and semidefinite programming.     

DESA: a new hybrid global optimization method and its application to analog integrated circuit sizing

This paper presents a new hybrid global optimization method referred to as DESA. The algorithm exploits random sampling and the metropolis criterion from simulated annealing to perform global search. The population of points and efficient search strategy of differential evolution are used to speed up the convergence. The algorithm is easy to implement and has only a few parameters. The theoretical global convergence is established for the hybrid method. Numerical experiments on 23 mathematical test functions have shown promising results. The method was also integrated into SPICE OPUS circuit simulator to evaluate its practical applicability in the area of analog integrated circuit sizing. Comparison was made with basic simulated annealing, differential evolution, and a multistart version of the constrained simplex method. The latter was already a part of SPICE OPUS and produced good results in past research.     

Electricity consumption prediction using artificial intelligence

Central European Journal of Operations Research - The measurement of electricity consumption at 15-minute granularity, including for households, is increasingly mandated in the EU and this also...     

Perfect codes in direct products of cycles—a complete characterization

Let be a direct product of cycles. It is known that for any r1, and any n2, each connected component of G contains a so-called canonical r-perfect code provided that each ℓ_i is a multiple of rⁿ+(r+1)ⁿ. Here we prove that up to a reasonably defined equivalence, these are the only perfect codes that exist.     

Van Gulick’s solution of the exclusion problem revisited

The anti-reductionist who wants to preserve the causal efficacy of mental phenomena faces several problems in regard to mental causation, i.e. mental events which cause other events, arising from her desire to accept the ontological primacy of the physical and at the same time save the special character of the mental. Psychology tries to persuade us of the former, appealing thereby to the results of experiments carried out in neurology; the latter is, however, deeply rooted in our everyday actions and beliefs and despite the constant opposition of science still very much alive. Difficulties, however, arise from a combination of two claims that are widely accepted in philosophy of mind, namely, physical monism and mental realism, the acceptance of which leads us to the greatest problem of mental causation: the problem of causal exclusion. Since physical causes alone are always sufficient for physical effects mental properties are excluded from causal explanations of our behaviour, which makes them “epiphenomenal”. The article introduces Van Gulick’s solution to the exclusion problem which tries to prove that physical properties, in contrast to mental properties, do not have as much of a privileged status with respect to event causation as usually ascribed. Therefore, it makes no sense to say that physical properties are causally relevant whereas mental properties are not. This is followed by my objection to his argument for levelling mental and physical properties with respect to causation of events. I try to show that Van Gulick’s argument rests on a premise that no serious physicalist can accept. Also called The Problem of Causal Exclusion.     

On the 2-rainbow independent domination numbers of some graphs

By suitably adjusting the tropical algebra technique we compute the rainbow independent domination numbers of several infinite families of graphs including Cartesian products \(C_n \Box P_m\) and \(C_n \Box C_m\) for all n and \(m\le 5\), and generalized Petersen graphs P(n, 2) for \(n \ge 3\).