Liquid chromatography-mass spectrometry and liquid chromatography-tandem mass spectrometry determination of N-methylpyrrolidinone in riverine biofilms

A rugged procedure utilizing reversed-phase liquid chromatography with positive-ion electrospray ionization mass spectrometry (LC-MS) along with tandem MS is described for the quantification and confirmation of N-methylpyrrolidinone (NMP) in methanolic extracts of riverine biofilm. The LC-MS method provided a 100-fold improvement in detection limits (2 ng g(-1) with a repeatability of 80-95% based on triplicate analyses) compared to a conventional LC-UV detection procedure and was applicable to quantitative analysis of biofilm samples with little or no clean up. Under low-energy collision induced dissociation (CID) conditions (17 V, laboratory frame of reference, with argon as the collision gas), two product-ions of the [M+H]+ ion were formed at m/z 69 [MH-CH3NH2]+ and m/z 58 [MH-CH3NCH]+ with relative abundances of 30% and 5%, respectively. These CID transitions were used to demonstrate that biofilm uptake of a photocatalytically-generated mixture of NMP was rapid once acclimation was achieved.     

A combinatorial algorithm for calculating ligand binding

We consider the problem of predicting the mode of binding of a small molecule to a receptor site on a protein. One plausible approach, given a rigid molecule and its geometry, is to search directly for the orientation in space that maximizes the degree of contact. The computation time required for such a naive procedure is proportional to n³m³, where n is the number of points in the site where binding can occur, and m is the number of atoms in the ligand. We give an alternative, combinatorial approach, in which only “contact–no-contact” criteria are considered. We relate this problem to the well-known combinatorial problem of finding cliques in a graph and show that we can use a solution to the clique problem not only to solve our original problem, but also the problem of avoiding energetically unfavorable matches. Our experience with this method indicates that the computation time required is proportional to nm^2.8, with a lower constant of proportionality than that of the naive procedure.     

Infrared and raman spectra,and stereochemistries of 1:2 trimethylphosphine complexes of group V trihalides,MX3 · 2P(CH3)3 and MX3 · 2P(CD3)3 (where M = P or As and X = Cl or Br); spectra of 1,2-bisdimethylphosphinoethane and chelate complexes with group v trihalides

The 1 : 2 trimethylphosphine (deuterated and non-deuterated) adducts of the Group V trihalides MX₃ (where M = P or As and X = Cl or Br) are prepared and examined by vibrational spectroscopy. The forced cis-configuration complexes MX₃ · bdpe where bdpe is the bidentate ligand 1,2-bisdimethylphosphinoethane are also prepared and examined spectroscopically. Comparison of the Raman and IR spectra of these complexes shows the monodentate adducts to be covalent monomers having a trans-stereochemistry in the solid state. Normal coordinate calculations in C_2v symmetry (trans-stereochemistry) are performed for all monodentate adducts reported.     

A comparative investigation of the fatty acid compositions of the seeds of a number of lines of a genetic collection of Gossypium hirsutum

A comparative analysis has been made of the amounts of lipids and their fatty-acid compositions in the seeds of the lines of agenetic collection of cotton plants of the speciesGossypium hirsutum and their hybrids and the variety Tashkent-1. The results obtained on the fatty-acid compositions of some hybrids make it possible to recommend the use of individual lines of cotton plants as donors for improving the food-value indices of cottonseed oil.Institute of Chemsitry of Plant Substances, Academy of Sciences of the Uzbek SSR, Tashkent. V. I. Lenin Tashkent State University. Translated from Khimiya Prirodnykh Soedinenii, No. 2, pp. 173–176, March–April, 1991.     

Reactions of fullerene C60 with methyl methacrylate radicals: A density functional theory study

We have investigated the stepwise addition of four growing methyl methacrylate (MMA) radicals to C₆₀ fullerene, taking into account all possible types of the formed adducts. This reaction set is a reliable approximation for understanding the MMA polymerization process in the presence of C₆₀ fullerene. We have analyzed the structures of the fullerene-MMA adducts and energy parameters of their formation (heat effects and activation enthalpies). We found that up to three MMA growing radicals are favorably attached to C₆₀ as the fullerene-MMA trisadduct is a stable radical of the allyl type. It is inactive for further radical addition, and the elimination of the hydrogen atom from the growing MMA radical becomes preferable. The effects of steric factors and structures of the products of multiple growing MMA radical additions to C₆₀ on the radical polymerization of MMA in the presence of C₆₀ fullerene are considered.     

高能核碰撞中带电多重数快度与能量和中心度的关系

用强子–弦级联模型JPCIAE及相应的Monte Carlo事例产生器研究相对论性核–核碰撞中带电粒子多重数的赝快度密度对能量和中心度的依赖关系.无需另调任何模型参数的条件下,此模型可以同时较好地描述相对论性pp实验数据及PHOBOS和PHENIX实验组的Au+Au实验数据.本文指出:因〈N_part〉并非严格定义的物理量,致使实验上和理论上确定〈N_part〉有一定任意性,从而使得每参加者核子对的带电粒子赝快度密度随着〈N_part〉的增加可能逐渐增大,也可能逐渐减小,因此用它来区分粒子产生机制是欠妥的.     

Anion adsorption induced reversal of coherency strain

Experimental results are presented for stress evolution, in vacuum and electrolyte, for the first monolayer of Cu on Au(111). In electrolyte the monolayer is pseudomorphic and the stress-thickness change is -0.60 N/m, while conventional epitaxy theory predicts a value of +7.76 N/m. In vacuum, the monolayer is incoherent with the underlying gold. Using a combination of first-principles based calculations and molecular dynamic simulations we analyzed these results and demonstrate that in electrolyte, overlayer coherency is maintained owing to anion adsorption.     

Correlation of stress and atomic-scale surface roughness evolution during intermittent homoepitaxial growth of (111)-oriented Ag and Cu

Stress evolution during intermittent homoepitaxial growth of (111)-oriented Cu and Ag thin films has been studied. A tensile stress change is observed when growth is stopped, but the change is reversed when growth is resumed. Reflection high energy electron diffraction analysis of the atomic scale surface roughness during intermittent growth demonstrates a strong correlation between the surface structure and reversible stress evolution. The results are discussed in terms of an evolving surface defect population.     

Spin readout and initialization in a semiconductor quantum dot

Electron spin qubits in semiconductors are attractive from the viewpoint of long coherence times. However, single spin measurement is challenging. Several promising schemes incorporate ancillary tunnel couplings that may provide unwanted channels for decoherence. Here, we propose a novel spin-charge transduction scheme, converting spin information to orbital information within a single quantum dot by microwave excitation. The same quantum dot can be used for rapid initialization, gating, and readout. We present detailed modeling of such a device in silicon to confirm its feasibility.