A broadband excimer source of visible radiation with barrier discharge pumping

We investigate the characteristics of a broadband cylindrical excimer source of visible radiation with a surface area of 230 cm² excited by a pulse-periodic barrier discharge based on multicomponent mixtures (mercury diiodide and dibromide with helium and admixtures of molecular nitrogen and xenon). The working mixture components were excited by a pulse-periodic (pulse repetition rate 500–5000 Hz, pulse duration ～150 ns) barrier discharge. We detected radiation from excimer HgI* and HgBr* molecules, the second positive system of molecular nitrogen, and mercury and xenon atoms. The amplitude, duration, and trailing edge of the radiation pulses in the HgI₂:HgBr₂:Xe:He and HgI₂: HgBr₂:N₂:He mixtures with admixtures of xenon and molecular nitrogen were found to change compared to the HgI₂:HgBr₂:He mixture. The optimal partial pressure of helium lies within the range 162–195 kPa. The most intense radiation from HgI* and HgBr* molecules (in a ratio of more than 3: 1) is observed in the HgI₂:HgBr₂: Xe:He mixture. The mean and pulse radiation powers are 45 W and 93 kW, respectively, at a pumping pulse repetition rate of 5000 Hz and an efficiency of 30%. We discuss the spectral and temporal characteristics of the radiation source and the dependence of the radiation intensity of excimer molecules of mercury monoiodide and monobromide on the partial pressures of xenon and nitrogen. We point out that the radiation source is of considerable interest for applications in biotechnology and medicine.     

Support vector machine via nonlinear rescaling method

In this paper we construct the linear support vector machine (SVM) based on the nonlinear rescaling (NR) methodology (see [Polyak in Math Program 54:177–222, 1992; Polyak in Math Program Ser A 92:197–235, 2002; Polyak and Teboulle in Math Program 76:265–284, 1997] and references therein). The formulation of the linear SVM based on the NR method leads to an algorithm which reduces the number of support vectors without compromising the classification performance compared to the linear soft-margin SVM formulation. The NR algorithm computes both the primal and the dual approximation at each step. The dual variables associated with the given data-set provide important information about each data point and play the key role in selecting the set of support vectors. Experimental results on ten benchmark classification problems show that the NR formulation is feasible. The quality of discrimination, in most instances, is comparable to the linear soft-margin SVM while the number of support vectors in several instances were substantially reduced.     

Finite-Type Invariants of Cubic Complexes

The paper is for a general audience and may serve as a preliminary introduction to the theory of finite-type invariants.     

Stereo- and regioselectivity in asymmetric synthesis of α-amino substituted benzocyclic compounds

The enantiomerically pure chiral benzocyclic amines 6–8 were obtained by asymmetric transamination of the corresponding prochiral ketones 9a–c. The method involves: (a) formation of chiral imines 10a–c from the prochiral ketones 9a–c and the inexpensive chiral auxiliary (R)- or (S)-phenylethylamine (PEA); (b) asymmetrically induced reduction of these imines to the diastereomeric amines 11a–c and 12a–c; (c) catalytic hydrogenation to remove the benzylic fragment of the chiral PEA auxiliary. The stereoselectivity of the imine reduction, as well as the regioselectivity of the catalytic hydrogenation, are strongly dependent on the size of the saturated ring condensed with the benzene ring. This approach was used to develop a convenient, high yielding, and stereoselective route to several practically important optically active α-amino substituted benzocyclic compounds.     

Diastereoselective synthesis of 1-α-phenylethyl-3,3-dimethyldiaziridine. Conformation and configuration of three-membered ring nitrogen heterocycles containing an asymmetric substituent on the nitrogen atom

The synthesis of 1-(S)--phenylethyl-3,3-dimethyldiaziridine from N-(S)--phenylacetonimine and hydroxylamine-O-sulfonic acid has been carried out with high diastereoselectivity. The absolute configuration of the diastereomers was established by comparison with oxaaziridine analogs based on their NMR and CD spectra, and atom-atomic potential calculations. A test has been proposed to establish the absolute configuration of N--phenylethyl-substituted three-membered ring heterocycles using NMR, and the mechanism of epimination of imines is discussed, which is similar to their oxidation mechanism.Communication 60 in the series Asymmetric Nitrogen; for Communication 59, see [1].Translated from Geterotsiklicheskikh Soedinenii, No. 11, pp. 1461–1465, November, 1988.     

The Newton modified barrier method for QP problems

The Modified Barrier Functions (MBF) have elements of both Classical Lagrangians (CL) and Classical Barrier Functions (CBF). The MBF methods find an unconstrained minimizer of some smooth barrier function in primal space and then update the Lagrange multipliers, while the barrier parameter either remains fixed or can be updated at each step. The numerical realization of the MBF method leads to the Newton MBF method, where the primal minimizer is found by using Newton's method. This minimizer is then used to update the Lagrange multipliers. In this paper, we examine the Newton MBF method for the Quadratic Programming (QP) problem. It will be shown that under standard second-order optimality conditions, there is a ball around the primal solution and a cut cone in the dual space such that for a set of Lagrange multipliers in this cut cone, the method converges quadratically to the primal minimizer from any point in the aforementioned ball, and continues, to do so after each Lagrange multiplier update. The Lagrange multipliers remain within the cut cone and converge linearly to their optimal values. Any point in this ball will be called a hot start. Starting at such a hot start, at mostO(In In ^-1) Newton steps are sufficient to perform the primal minimization which is necessary for the Lagrange multiplier update. Here, >0 is the desired accuracy. Because of the linear convergence of the Lagrange multipliers, this means that onlyO(In ^-1)O(In In ^-1) Newton steps are required to reach an -approximation to the solution from any hot start. In order to reach the hot start, one has to perform Newton steps, wherem characterizes the size of the problem andC>0 is the condition number of the QP problem. This condition number will be characterized explicitly in terms of key parameters of the QP problem, which in turn depend on the input data and the size of the problem.Partially supported by NASA Grant NAG3-1397 and National Science Foundation Grant DMS-9403218.     

Synthesis,structure, and transformations of 1-aza-3-oxa-7-thiabicyclo[3.4.0]nonan-2-one

1-Aza-3-oxa-7-thiabicyclo[3.4.0]nonan-2-one was obtained by reduction of 3,4-dimethoxycarbonyltetrahydro-1,4-thiazine. The reduction of this product with lithium aluminum hydride led to 3-hydroxymethyl-4-methyltetrahydro-1,4-thiazine. The molecular and crystal structures of 1-aza-3-oxa-7-thiabicyclo[3.4.0]nonan-2-one were investigated by x-ray diffraction analysis.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 9, pp. 1280–1285, September, 1986.     

Pmr spectra and stereochemistry of chiral 2-aryl- and 2-hetaryloxazolidines-1,3

PMR spectra of 2-aryl- and 2-hetaryloxazolidines-1,3 are studied. A PMR criterion is revealed according to which the absolute configuration of the C₍₂₎ atom of the oxazolidine ring can be assigned.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 5, pp. 678–680, May, 1992.     

A model for short alpha-neurotoxin bound to nicotinic acetylcholine receptor from Torpedo californica: comparison with long-chain alpha-neurotoxins and alpha-conotoxins

Short-chain alpha-neurotoxins from snakes are highly selective antagonists of the muscle-type nicotinic acetylcholine receptors (nAChR). Although their spatial structures are known and abundant information on topology of binding to nAChR is obtained by labeling and mutagenesis studies, the accurate structure of the complex is not yet known. Here, we present a model for a short alpha-neurotoxin, neurotoxin II from Naja oxiana (NTII), bound to Torpedo californica nAChR. It was built by comparative modeling, docking and molecular dynamics using 1H NMR structure of NTII, cross-linking and mutagenesis data, cryoelectron microscopy structure of Torpedo marmorata nAChR [Unwin, N., 2005. Refined structure of the nicotinic acetylcholine receptor at 4A resolution. J. Mol. Biol. 346, 967-989] and X-ray structures of acetylcholine-binding protein (AChBP) with agonists [Celie, P.H., van Rossum-Fikkert, S.E., van Dijk, W.J., Brejc, K., Smit, A.B., Sixma, T.K., 2004. Nicotine and carbamylcholine binding to nicotinic acetylcholine receptors as studied in AChBP crystal structures. Neuron 41 (6), 907-914] and antagonists: alpha-cobratoxin, a long-chain alpha-neurotoxin [Bourne, Y., Talley, T.T., Hansen, S.B., Taylor, P., Marchot, P., 2005. Crystal structure of Cbtx-AChBP complex reveals essential interactions between snake alpha-neurotoxins and nicotinic receptors. EMBO J. 24 (8), 1512-1522] and alpha-conotoxin [Celie, P.H., Kasheverov, I.E., Mordvintsev, D.Y., Hogg, R.C., van Nierop, P., van Elk, R., van Rossum-Fikkert, S.E., Zhmak, M.N., Bertrand, D., Tsetlin, V., Sixma, T.K., Smit, A.B., 2005. Crystal structure of nicotinic acetylcholine receptor homolog AChBP in complex with an alpha-conotoxin PnIA variant. Nat. Struct. Mol. Biol. 12 (7), 582-588]. In complex with the receptor, NTII was located at about 30 A from the membrane surface, the tip of its loop II plunges into the ligand-binding pocket between the alpha/gamma or alpha/delta nAChR subunits, while the loops I and III contact nAChR by their tips only in a 'surface-touch' manner. The toxin structure undergoes some changes during the final complex formation (for 1.45 rmsd in 15-25 ps according to AMBER'99 molecular dynamics simulation), which correlates with NMR data. The data on the mobility and accessibility of spin- and fluorescence labels in free and bound NTII were used in MD simulations. The binding process is dependent on spontaneous outward movement of the C-loop earlier found in the AChBP complexes with alpha-cobratoxin and alpha-conotoxin. Among common features in binding of short- and long alpha-neurotoxins is the rearrangement of aromatic residues in the binding pocket not observed for alpha-conotoxin binding. Being in general very similar, the binding modes of short- and long alpha-neurotoxins differ in the ways of loop II entry into nAChR.     

Contents of Volume 66 (2003)

Volume Contents

Contents of Volume 66 (2003)