The use of symmetry in direct Møller-Plesset second-order calculations

Summary An algorithm for utilising abelian point group symmetry in direct MP2 energy calculations is presented. This is based upon the direct MP2 method of Head-Gordon, Pople and Frisch. The method uses the petite atomic orbital integral list as in conventional transformations coupled with a symmetry adaption of the three quarter transformed integrals. Representative calculations for ethylene and benzene are presented which demonstrate the potential of the method.     

Spectrally Resolved Imaging of Cabot Rings and Howell-Jolly Bodies

The spectral characteristics of erythropoietic cellular inclusions stained by May-Grunwald Giemsa (MGG) were determined by spectrally resolved imaging. Multipixel spectra were obtained from Cabot rings and Howell-Jolly (HJ) bodies, displaying a range of wavelengths of transmitted light. The spectral characteristics of these inclusions were compared with those of isolated DNA, his-tones (type II) and arginine-rich histones (type VI), all stained by MGG. Results of single-cell spectroscopy show that the spectra of Cabot rings and HJ bodies share spectral characteristics with the type II and type VI histones. However, no resemblance was found between Cabot rings and DNA spectra. The spectral analysis of hetero-chromatin displayed a spectral pattern with characteristics of both DNA and histones, while the euchromatin showed a major contribution of the DNA component.     

An SCF and CI study of the properties of the HCl and CI2 molecules

The one-electron properties and polarizabilities of the HCl and Cl₂ molecules have been calculated using both SCF and CI wavefunctions. Agreement with experimental data, where such data exist, is found to be very good.     

A stereospecific total synthesis of (±)-epipentenomycin I, (±)-epipentenomycin II and (±)-epipentenomycin III

A highly efficient, stereospecific synthesis of the epimeric pentenomycins is reported utilizing the stereospecific addition of OsO₄ to substituted cyclopentenes.     

Wavelet compression of three-dimensional time-lapse biological image data.

The use of multifocal-plane, time-lapse recordings of living specimens has allowed investigators to visualize dynamic events both within ensembles of cells and individual cells. Recordings of such four-dimensional (4D) data from digital optical sectioning microscopy produce very large data sets. We describe a wavelet-based data compression algorithm that capitalizes on the inherent redunancies within multidimensional data to achieve higher compression levels than can be obtained from single images. The algorithm will permit remote users to roam through large 4D data sets using communication channels of modest bandwidth at high speed. This will allow animation to be used as a powerful aid to visualizing dynamic changes in three-dimensional structures.     

Zeros of the partial sums of $\cos(z)$ and $\sin(z)$ II

Summary.   We study here in detail the location of the real and complex zeros of the partial sums of and , which extends results of Szeg? (1924) and Kappert (1996). Received November 9, 2000 / Published online August 17, 2001     

Time Frequency Representations of Almost Periodic Functions

In this paper, we characterize the space of almost periodic (AP) functions in one variable using either a Weyl–Heisenberg (WH) system or an affine system. Our observation is that the sought-for characterization of the AP space is valid if and only if the given WH (respectively, affine) system is an L ₂(ℝ)-frame. Moreover, the frame bounds of the system are also the sharpest bounds in our characterization. This draws an intriguing and quite unexpected connection between L ₂(ℝ) representations and AP-representations.      

Modified whey protein coatings for improved gas barrier properties of biodegradable films

As a result of environmental concern, there is an increasing interest in the development of biodegradable polymers for packaging with suitable properties, as an alternative to the synthetic petroleum‐based polymers. However, such biodegradable polymers are prevented for use in wide industrial and commercial packaging because of their limited gas and vapor barrier properties. This obstacle urges innovative strategies to achieve enhanced gas barrier properties using “bio‐layering” technologies. Whey protein isolate (WPI), a by‐product of the cheese industry, has quite promising properties for packaging purposes. It possesses good oxygen, aroma, and oil barrier properties; however, its permeability to water vapor is high. In this study, several WPI coatings were obtained, adding polyvinyl alcohol and pectin to improve the coated film properties; in addition, nanoclays were used to improve water vapor barrier properties. Comparison of neat poly (lactic acid) film versus poly (lactic acid) coated with WPI presented advantage of the later: improvement of about 90% in the oxygen barrier properties and about 27% in the water vapor barrier properties. Copyright © 2016 John Wiley & Sons, Ltd.     

Design and synthesis of potent cystine-free cyclic hexapeptide agonists at the human urotensin receptor

[structure: see text] Cyclic hexapeptides, incorporating a dipeptide unit in place of the disulfide bond found in urotensin, were prepared and screened at the human urotensin receptor. The bridging dipeptide unit was found to influence dramatically the affinity for the urotensin receptor. Alanyl-N-methylalanyl and alanylprolyl dipeptide bridges failed to afford active ligands, while the alanyl-alanyl unit yielded a ligand with submicromolar affinity for the urotensin receptor. Further development led to a hexapeptide agonist with nanomolar affinity (2.8 nM).     

Indole diterpenoid synthetic studies. The total synthesis of (+)-nodulisporic acid F

[structure: see text] A stereocontrolled total synthesis of (+)-nodulisporic acid F, the simplest member of a family of novel ectoparasiticidal agents, has been achieved. Highlights of the effective modular synthetic strategy include anionic union of a tricyclic lactone with o-toluidine via our 2-substituted indole synthetic protocol, an optimized C-ring construction protocol, and a late-stage installation of the alpha,beta-unsaturated carboxylic acid side chain via the B-alkyl Suzuki-Miyaura cross-coupling tactic.