Synthesis and spectroscopic properties of furyl-phenyl-acrylates and naphthofurans and their interaction with ct- DNA

A series of novel substituted derivatives related to furyl-phenyl-acrylates and naphthofurans, was synthesized and characterized by UV/Vis and fluorescence spectroscopy. Acyclic compounds can undergo photochemical dehydrocyclization by visible light irradiation in order to obtain their cyclic derivatives. The interactions of the prepared compounds with calf thymus DNA was investigated by means of electronic absorption and fluorescence spectra. It is intriguing that addition of ct-DNA induced a fluorescence increase of acyclic derivatives, exactly the opposite of the strong fluorescence quenching observed for cyclic derivatives 10 and 12. Compound 11 showed decreasing fluorescence intensity for lower concentrations of ct-DNA, while increasing of fluorescence is observed for high excess of added ct-DNA.     

Synthesis of a small library of non-symmetric cyclic sulfamide HIV-1 protease inhibitors

A set of 11 non-symmetric cyclic sulfamide HIV-1 protease inhibitors were synthesized and evaluated. The use of a key microwave-assisted silver(I) oxide mediated selective mono N-benzylation reaction enabled fast and straightforward synthesis. The K_i values of the new inhibitors ranged between 0.28 μM and >20 μM.     

Bubble dynamics in a standing sound field: the bubble habitat

Bubble dynamics is investigated numerically with special emphasis on the static pressure and the positional stability of the bubble in a standing sound field. The bubble habitat, made up of not dissolving, positionally and spherically stable bubbles, is calculated in the parameter space of the bubble radius at rest and sound pressure amplitude for different sound field frequencies, static pressures, and gas concentrations of the liquid. The bubble habitat grows with static pressure and shrinks with sound field frequency. The range of diffusionally stable bubble oscillations, found at positive slopes of the habitat-diffusion border, can be increased substantially with static pressure.     

Linear Balanceable and Subcubic Balanceable Graphs*

In Math Program 55(1992), 129–168, Conforti and Rao conjectured that every balanced bipartite graph contains an edge that is not the unique chord of a cycle. We prove this conjecture for balanced bipartite graphs that do not contain a cycle of length 4 (also known as linear balanced bipartite graphs), and for balanced bipartite graphs whose maximum degree is at most 3. We in fact obtain results for more general classes, namely linear balanceable and subcubic balanceable graphs. Additionally, we prove that cubic balanced graphs contain a pair of twins, a result that was conjectured by Morris, Spiga, and Webb in ( Discrete Math 310(2010), 3228–3235).     

A High‐Quality Professional Development for Teachers of Grades 3–6 for Implementing Engineering into Classrooms

With the increasing emphasis on integrating engineering into K‐12 classrooms to help meet the needs of our complex and multidisciplinary society, there is an urgent need to investigate teachers' engineering‐focused professional development experiences as they relate to teacher learning, implementation, and student achievement. This study addresses this need by examining the effects of a professional development program focused on engineering integration, and how teachers chose to implement engineering in their classrooms as a result of the professional development. 198 teachers in grades 3–6 from 43 schools in 17 districts participated in a yearlong professional development program designed to help integrate the new state science standards, with a focus on engineering, into their teaching. Posters including lesson plans and student artifacts were used to assess teachers' engineering practices and the implementation in their classrooms. Results indicated that the majority of the teachers who participated in the professional development were able to effectively implement engineering design lessons in their classrooms suggesting that the teachers' success in implementing engineering lessons in their classroom was closely related to the structure of the professional development program.     

How long does it take to consensus in the Hegselmann-Krause model?

Hegselmann and Krause introduced a discrete-time model of opinion dynamics with agents having limit confidence. It is well known that the dynamics reaches a stable state in a polynomial number of time steps. However, the gap between the known lower and upper bounds for the worst case is still immense. In this paper exact values for the maximum time, needed to reach consensus or to discover that consensus is impossible, are determined using an integer linear programming approach. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Solvation dynamics of Hoechst 33258 in water: an equilibrium and nonequilibrium molecular dynamics study

Integrated within an appropriate theoretical framework, molecular dynamics (MD) simulations are a powerful tool to complement experimental studies of solvation dynamics. Together, experiment, theory, and simulation have provided substantial insight into the dynamic behavior of polar solvents. MD investigations of solvation dynamics are especially valuable when applied to the heterogeneous environments found in biological systems, where the calculated response of the environment to the electrostatic perturbation of the probe molecule can easily be decomposed by component (e.g., aqueous solvent, biomolecule, ions), greatly aiding the molecular-level interpretation of experiments. A comprehensive equilibrium and nonequilibrium MD study of the solvation dynamics of the fluorescent dye Hoechst 33258 (H33258) in aqueous solution is presented. Many fluorescent probes employed in experimental studies of solvation dynamics in biological systems, such as the DNA minor groove binder H33258, have inherently more conformational flexibility than prototypical fused-ring chromophores. The role of solute flexibility was investigated by developing a fully flexible force-field for the H33258 molecule and by simulating its solvation response. While the timescales for the total solvation response calculated using both rigid (0.16 and 1.3 ps) and flexible (0.17 and 1.4 ps) models of the probe closely matched the experimentally measured solvation response (0.2 and 1.2 ps), there were subtle differences in the response profiles, including the presence of significant oscillations for the flexible probe. A decomposition of the total response of the flexible probe revealed that the aqueous solvent was responsible for the overall decay, while the oscillations result from fluctuations in the electrostatic terms in the solute intramolecular potential energy. A comparison of equilibrium and nonequilibrium approaches for the calculation of the solvation response confirmed that the solvation dynamics of H33258 in water is well-described by linear response theory for both rigid and flexible models of the probe.     

Influence of CF3 Substituents on the Spin Crossover Behavior of Iron(II) Coordination Polymers with Schiff Base-like Ligands

A Schiff base-like ligand bearing CF₃ substituents was synthesized and converted to iron(II) coordination polymers [{FeL(L_ax)}_n] using five different bridging ligands L_ax. The structure of the coordination polymers was investigated using powder X-ray diffraction and single-crystal X-ray diffraction in the case of [{FeL(bipy)}_n]. The later revealed an untypical ABAB pattern of alternating equatorial ligands rotated by 180° with regard to each other along the chain. The temperature-dependent magnetic behavior was investigated with a SQUID magnetometer and the spin states at room temperature were confirmed by ⁵⁷Fe-Mössbauer spectroscopy. Three out of five coordination polymers show spin crossover behavior in the temperature range between 50 and 400 K with different kind of curve progressions (abrupt, gradual, step-wise). The other two coordination polymers are either fully highspin or fully low spin.     

Alfred Nier and the sector field mass spectrometer

Science and technology are intimately related, and advances in science often become possible with the availability of new instrumentation. This has certainly been the case in mass spectrometry, which is used in so many scientific disciplines. Originally developed as an instrument for research in physics it was used in the discovery of isotopes, their recognition as the fundamental species comprising the elements, and the investigation of elemental isotopic composition. Isotope ratio mass spectrometry is a metrological technique of the highest order, and has been widely used in chemical, biochemical, cosmochemical, environmental, geological, physical, and nuclear research. Mass spectrometry presently plays a key role not only in scientific research, but also in industrial operations. This paper highlights the role that Alfred Otto Carl Nier played in bringing mass spectrometry into the mainstream of science. Nier's career spanned a remarkable period in science, and he made crucial contributions to atomic weights, geochronology, isotope geochemistry, nuclear physics, and space science. He is widely viewed as the 'father of modern mass spectrometry', because of his genius with instrumentation, his innovations, and the generosity with which he shared his ideas and designs. It is timely to remember his fundamental work in mass spectrometry, particularly the development of the sector field mass spectrometer, which is still the instrument of choice for many isotope scientists some 66 years after its first appearance in 1940.