1H NMR Spectra at 360 MHz of Diosmin and Hesperidin in DMSO Solution

A complete analysis of the 360 MHz ¹H NMR spectra of diosmin and hesperidin in DMSO-d₆ solution has been performed and the corresponding values for chemical shifts and coupling constants given. Two sets of NMR signals have been detected in aged hesperidin samples, and based on NMR parameters and HPLC data, the second set has been assigned to an hesperidin isomer with a change of the natural configuration at the C2 atom.     

Substituted thienyl stibines and bismuthines: syntheses,structures and cytotoxicity

New stibine and bismuthine substituted thienyl ring compounds, i.e. tris(3‐methyl‐2‐thienyl)stibine (1), tris(3‐methyl‐2‐thienyl)bismuthine (2), tris(3‐thienyl)stibine (3), tris(3‐thienyl)bismuthine (4) and tris(5‐chloro‐2‐thienyl)stibine (5), have been synthesized and characterized by IR, mass, ¹H, ¹³C, COSY, and HETCOR NMR spectroscopy. The metal centres in all compounds are pyramidal, and molecules in the stibine compound (1) and bismuthine compound (2) associate via Sb···S or Bi···S interactions to form supramolecular chains. The cytotoxicity of compounds 1 and 5 was determined. For compound 5, 85% of carcinogenic cell growth inhibition (U, K and H) was observed. Compound 1 shows a significant selectivity (>80%) for carcinogenic cell growth (K and U) inhibition. Both the compounds are highly toxic for the growth of normal lymphocytes with ～95% lethality. Compound 1 is approximately 20 times more toxic than 5 against Artemia salina. Copyright © 2005 John Wiley & Sons, Ltd.     

Injectivity of differentiable maps ℝ2 → ℝ2 at infinity

The main result given in Theorem 1.1 is a condition for a map X, defined on the complement of a disk D in ℝ² with values in ℝ², to be extended to a topological embedding of ℝ², not necessarily surjective. The map X is supposed to be just differentiable with the condition that, for some ε > 0, at each point the eigenvalues of the differential do not belong to the real interval (-ε,∞). The extension is obtained by restricting X to the complement of some larger disc. The result has important connections with the property of asymptotic stability at infinity for differentiable vector fields.     

Commutative Power-Associative Nilalgebras of Nilindex 5

In this paper we study the structure of commutative power-associative nilalgebras of dimension 8 and nilindex ≤ 5 over a field of characteristic different from 2, 3 and 5. We prove that every algebra in this class verifies the identities x⁴y = 0 and x(x(x(x(xy)))) = 0. In particular, we finish the proof of the Albert’s problem [0] in the following case: every commutative power-associative nilalgebra of dimension ≤ 8 over a field of characteristic ≠ 2, 3 and 5 is solvable. The solvability of these algebras for dimension 4, 5 and 6 were proved in [0], [0] and [0] respectively.     

Measurement of deformation gradients in hot rolling of AA3004

In this paper we describe an experimental technique developed to measure the deformation gradients and temperature in a single hot rolling pass of an AA3004 sample that was fitted with an insert. The insert had been previously hand engraved with a 1×1 mm grid pitch, and the analysis of the data digitally captured from the image of the deformed grid enabled the calculation of the components of the deformation gradient tensor. Four steel pins prevented relative motion between the insert and the rest of the sample. No detachment was observed between insert and sample after rolling. The temperature was measured during rolling using two embedded thermocouples, one close to the surface and the other in the centerline. The commercial finite element code ABAQUS was used to create a three-dimensional model of the rolling process. The recorded temperature was compared to the numerical values evaluated after tuning the heat transfer coefficient. The shape of the grid after rolling was checked against the deformed mesh using different fricition coefficients in order to obtain the optimum match. The unusually large length of the insert enabled the rolling process to be stopped halfway so that a picture of the roll-gap area could be obtained. This provided a partially deformed grid that represented the transient state during rolling. The experimentaily determined deformation gradient in this area as well as in the steady-state area agreed well with the finite element oredictions.     

Molecular insight into the interaction mechanisms of amino‐2H‐imidazole derivatives with BACE1 protease: A QM/MM and QTAIM study

In this study, we described quantitatively the interactions between two new amino‐2H‐imidazole inhibitors ((R)‐1t and (S)‐1m) and BACE1 using a hybrid quantum mechanics‐molecular mechanical (QM/MM) method together with a quantum theory of atoms In Molecules (QTAIM) analysis. Our computational calculations revealed that the binding affinity of these compounds is mostly related to the amino‐2H‐imidazole core, which interact tightly with the aspartate dyad of the active site. The interactions were stronger when the inhibitors presented a bulky substituent with a hydrogen bond acceptor motif pointing toward Trp76, such as the 3,5‐dimethyl‐4‐methoxyphenyl group of compound (S)‐1m. Furthermore, the QTAIM analysis revealed that many hydrophobic interactions complement cooperatively the hydrogen bond which is not present when compound (R)‐1t is bound to the enzyme. The combined QM/MM‐QTAIM analysis allows identifying the interactions that account for the activity difference between compounds, even at a nanomolar range.     

In situ measurement of the effective nonlinear absorption order in multiphoton photoresists

Knowledge of the order of the effective nonlinear absorption in multiphoton photoresists is a key element in the development of improved materials for multiphoton absorption polymerization (MAP). The direct measurement of this nonlinearity has proven challenging. A new technique called 2‐beam initiation threshold (2‐BIT) is presented that allows for the unambiguous, in situ measurement of the order of the effective nonlinear absorption using a simple optical arrangement that can be employed with virtually any MAP setup. This technique is benchmarked using three common commercial photoinitiators that have been used previously in MAP and one common dye that acts as a photoinitiator. The linear absorption spectrum is demonstrated to be a poor predictor of the effective order of nonlinear absorption at a given wavelength. Surprisingly, for two of these initiators the effective nonlinear absorption process is dominated by 3‐photon absorption in the 800 nm wavelength range, suggesting that 2‐BIT is a valuable means of identifying initiators that can improve the resolution of MAP.

     

Glycomics and glycoproteomics: Approaches to address isomeric separation of glycans and glycopeptides

Changes in the glycome of human proteins and cells are associated with the progression of multiple diseases such as Alzheimer's, diabetes mellitus, many types of cancer, and those caused by viruses. Consequently, several studies have shown essential modifications to the isomeric glycan moieties for diseases in different stages. However, the elucidation of extensive isomeric glycan profiles remains challenging because of the lack of analytical techniques with sufficient resolution power to separate all glycan and glycopeptide iso‐forms. Therefore, the development of sensitive and accurate approaches for the characterization of all the isomeric forms of glycans and glycopeptides is essential to tracking the progression of pathology in glycoprotein‐related diseases. This review describes the isomeric separation achievements reported in glycomics and glycoproteomics in the last decade. It focuses on the mass spectrometry–based analytical strategies, stationary phases, and derivatization techniques that have been developed to enhance the separation mechanisms in liquid chromatography systems and the detection capabilities of mass spectrometry systems.     

An Interior Point Algorithm for Mixed Complementarity Nonlinear Problems

Nonlinear complementarity and mixed complementarity problems arise in mathematical models describing several applications in Engineering, Economics and different branches of physics. Previously, robust and efficient feasible directions interior point algorithm was presented for nonlinear complementarity problems. In this paper, it is extended to mixed nonlinear complementarity problems. At each iteration, the algorithm finds a feasible direction with respect to the region defined by the inequality conditions, which is also monotonic descent direction for the potential function. Then, an approximate line search along this direction is performed in order to define the next iteration. Global and asymptotic convergence for the algorithm is investigated. The proposed algorithm is tested on several benchmark problems. The results are in good agreement with the asymptotic analysis. Finally, the algorithm is applied to the elastic–plastic torsion problem encountered in the field of Solid Mechanics.     

Antiproton cloud compression in the ALPHA apparatus at CERN

We have observed a new mechanism for compression of a non-neutral plasma, where antiprotons embedded in an electron plasma are compressed by a rotating wall drive at a frequency close to the sum of the axial bounce and rotation frequencies. The radius of the antiproton cloud is reduced by up to a factor of 20 and the smallest radius measured is ～ 0.2 mm. When the rotating wall drive is applied to either a pure electron or pure antiproton plasma, no compression is observed in the frequency range of interest. The frequency range over which compression is evident is compared to the sum of the antiproton bounce frequency and the system’s rotation frequency. It is suggested that bounce resonant transport is a likely explanation for the compression of antiproton clouds in this regime.