Assembly of the Entire Carbon Backbone of a Stereoisomer of the Antitumor Marine Natural Product Hemicalide

A strategy for the assembly of the entire carbon backbone of a stereoisomer of the antitumor marine natural product hemicalide has been investigated. The devised convergent approach relies on Horner–Wadsworth–Emmons and Julia–Kocienski olefination reactions for the construction of the C6=C7 and C34=C35 double bonds, respectively, an aldol reaction to create the C27−C28 bond, and a Suzuki–Miyaura cross-coupling as the endgame to form the C15−C16 bond.     

The Map Between Conformal Hypercomplex/ Hyper-Kähler and Quaternionic(-Kähler) Geometry

We review the general properties of target spaces of hypermultiplets, which are quaternionic-like manifolds, and discuss the relations between these manifolds and their symmetry generators. We explicitly construct a one-to-one map between conformal hypercomplex manifolds (i.e. those that have a closed homothetic Killing vector) and quaternionic manifolds of one quaternionic dimension less. An important role is played by `ξ-transformations', relating complex structures on conformal hypercomplex manifolds and connections on quaternionic manifolds. In this map, the subclass of conformal hyper-Kähler manifolds is mapped to quaternionic-Kähler manifolds. We relate the curvatures of the corresponding manifolds and furthermore map the symmetries of these manifolds to each other.     

Comparative instrumental investigations of some bile acids

Journal of Thermal Analysis and Calorimetry - In this work, solifenacin succinate (SOLS), flavoxate HCl (FLXHC) and tolterodine tartrate (TOLT) drugs were investigated using thermal analysis (TA)...     

On the normal bundle of a complex submanifold of a locally conformal Kaehler manifold

We investigate the existence of parallel sections in the normal bundle of a complex submanifold of a locally conformal Kaehler manifold with positive holomorphic bisectional curvature. Also, ifM is a quasi-Einstein generalized Hopf manifold then we show that any complex submanifoldM with a flat normal connection ofM is quasi-Einstein, too, provided thatM is tangent to the Lee field ofM. As an application of our results we study the geometry of the second fundamental form of a complex submanifold in the locally conformal Kaehler sphereQ _m (of a complex Hopf manifoldS ^2m+1 ×S ¹).     

Empirical force-field assessment: The interplay between backbone torsions and noncovalent term scaling

The kinetic and thermodynamic aspects of the helix-coil transition in polyalanine-based peptides have been studied at the ensemble level using a distributed computing network. This study builds on a previous report, which critically assessed the performance of several contemporary force fields in reproducing experimental measurements and elucidated the complex nature of helix-coil systems. Here we consider the effects of modifying backbone torsions and the scaling of noncovalent interactions. Although these elements determine the potential of mean force between atoms separated by three covalent bonds (and thus largely determine the local conformational distributions observed in simulation), we demonstrate that the interplay between these factors is both complex and force field dependent. We quantitatively assess the heliophilicity of several helix-stabilizing potentials as well as the changes in heliophilicity resulting from such modifications, which can "make or break" the accuracy of a given force field, and our findings suggests that future force field development may need to better consider effect that vary with peptide length. This report also serves as an example of the utility of distributed computing in analyzing and improving upon contemporary force fields at the level of absolute ensemble equilibrium, the next step in force field development.     

Direct calculation of the binding free energies of FKBP ligands

Direct calculations of the absolute free energies of binding for eight ligands to FKBP protein were performed using the Fujitsu BioServer massively parallel computer. Using the latest version of the general assisted model building with energy refinement (AMBER) force field for ligand model parameters and the Bennett acceptance ratio for computing free-energy differences, we obtained an excellent linear fit between the calculated and experimental binding free energies. The rms error from a linear fit is 0.4 kcal/mol for eight ligand complexes. In comparison with a previous study of the binding energies of these same eight ligand complexes, these results suggest that the use of improved model parameters can lead to more predictive binding estimates, and that these estimates can be obtained with significantly less computer time than previously thought. These findings make such direct methods more attractive for use in rational drug design.     

Heat affected zones in polymer laser marking

Laser marking is based on the laser heating of the subjected material, the heating being below the melting temperature or thermal degradation starting point. Within and nearby the mark, the material is chemically, physically and mechanically affected. This means that the main characteristics are changing in such a way that the material is ageing. Thermal and mechanical analysis can be used to determine the modification of the material, which is important and necessary to know for predicting its use lifetime. This paper investigates the physical and mechanical modification of the polymer HDPE100, when laser marking is applied. Burst stress, elongation and relaxation modulus were determined for the base material, within the heat affected zone and within the laser burned mark. Information on the crystallization rate and on the elongation viscosity is also reported. According to the results, the polyethylene has very fast crystallization and that affects the marking process if lower than appropriate maintaining during heating process is applied. It becomes stabile after 0.23 min, when it is tested at 103 °C. The elongation viscosity was analysed and values of 10⁵ Pa s were recorded for 10 s, which is a usual time of applying pressure. The performed analysis revealed about 10 % difference between the relaxation modulus of the irradiated and non-irradiated HDPE.     

Micro-analytical and microbiological investigation of selected book papers from the nineteenth century

Books represent a very important part of the cultural heritage, due to their double characteristics: first, as a man-made material and secondly, due to the information they store. The characterization of book paper represents a very important step in developing solutions for better conservation procedures, as well as for fully understanding their provenance. The present paper describes the analytical and microbiological evaluation of a collection of books from the nineteenth century, belonging to the authors’ private collections. The samples consisted of four books printed in Romania and five printed in France. The analytical characterization was performed using optical microscopy, thermal analysis, spectroscopic methods (X-ray fluorescence, X-ray diffraction, inductively coupled plasma atomic emission spectroscopy, Fourier transform infrared spectroscopy), as well as by the evaluation of the degree of polymerization and the color change. The analyses were chosen in order to be either non-destructive or, at least, micro-destructive. The fungal loading determination was performed by plating the samples on the potato dextrose agar and Sabouraud with chloramphenicol agar media, for 28 days, followed by macroscopically and microscopically identification of mold species. The present study offers a complex methodology regarding the use of non- or micro-invasive techniques for evaluating the composition, state of degradation and potential risks related to microorganism colonization of paper artifacts.