Molecular surface-volume and property matching to superpose flexible dissimilar molecules

Summary Steric complementarity is a prerequisite for ligand-receptor recognition; this implies that drugs with a common receptor binding site should possess sterically similar binding surfaces. This principle is used as the basis for an automatic and unbiased method that superposes molecules. One molecule is rotated and translated to maximize the overlap between the two molecular surface volumes. A fast grid-based method is used to determine the extent of this overlap, and this is optimized using simulated annealing. Matches with high steric similarity scores are then sorted on the basis of both hydrogen-bond and electrostatic similarity between the matched molecules. Flexible molecules are treated as a set of rigid representative conformers. The algorithm has correctly predicted superpositions between a number of pairs of molecules, according to crystallographic data from ligands that have been co-crystallized at common enzyme binding sites.     

Alternating sign matrices and descending plane partitions

An alternating sign matrix is a square matrix such that (i) all entries are 1, ?1, or 0, (ii) every row and column has sum 1, and (iii) in every row and column the nonzero entries alternate in sign. Striking numerical evidence of a connection between these matrices and the descending plane partitions introduced by Andrews (Invent. Math.53 (1979), 193–225) have been discovered, but attempts to prove the existence of such a connection have been unsuccessful. This evidence, however, did suggest a method of proving the Andrews conjecture on descending plane partitions, which in turn suggested a method of proving the Macdonald conjecture on cyclically symmetric plane partitions (Invent. Math.66 (1982), 73–87). In this paper is a discussion of alternating sign matrices and descending plane partitions, and several conjectures and theorems about them are presented.     

Microwave spectrum of deuterated silyl isocyanate,SiD3NCO

The microwave spectrum of SiD₃NCO has been observed and analyzed for 18 different vibrational states in the ν₁₀ manifold. Some accidental resonances have been observed and analyzed. The vibrational dependence of the rotational and l-doubling constant and centrifugal distortion constant D_JK has been successfully interpreted in terms of the two-dimensional anharmonic oscillator model.     

Identificatin of polynuclear aromatic hydrocarbons in diesel particulate emissions

Following collection of diesel particulate samples on high efficiency glass fibre papers, and Soxhlet extraction with cyclohexane, a two-stage clean-up involving DMF/H2O partition and silica gel thin-layer chromatography is required in order to simplify the extract. Individual compound identification can then be achieved by high resolution gas chromatography using WCOT quartz capillary columns with flame ionisation or computer-assisted electron impact mass spectrometry detection systems. The technique provides a relatively quick and simple enrichment step, whilst the high separating power of the capillary column is able to resolve the many chromatographically similar isomers and substituted PAH members that are present. Investigations indicate that presence of a vast range of PAH species, comprising both substituted and unsubstituted two- to seven-membered ring systems, many of which are known carcinogens and mutagens.     

Electron and positron work functions of Cr(100)

We report measurements of the electron and positron work functions of submonolayer contaminated single crystal surfaces of Cr(100) in ultra high vacuum. The positron work function ø₊ is obtained by measuring the spectrum of slow positrons reemitted by the Cr(100) surface when it is bombarded with keV energy positrons. The electron work function ø_- is measured relative to Al(100) by comparing the target biases at which the slowest emitted positrons are recollected by the target. We obtain ø₊ = ?1.76(10) eV and ø_- = 4.46(6) eV for our Cr(100) surface using the value ø_- = 4.41(3) eV for Al(100) reported by Grepstad, Gartland and Slagsvold. The ø₊ value is in agreement with the ?2.2 eV calculated by Nieminen and Hodges. The positronium work function for Cr implied by these results is ?4.10(10) eV; the positronium negative ion (Ps^-) work function for this surface is calculated to be + 0.37(7) eV. A search for Ps^- showed that at a 90% confidence level less than one in 10³ thermalized positrons reaching the Cr surface are emitted as Ps^-. The slow positron emission spectrum was observed not to change over the 70–300 K range in contrast to recent theoretical predictions.     

Vulcanized-rubber protection for strain gages in a seawater environment

New materials and techniques are described for using vulcanized rubber to protect strain gages installed on the components of a controllable-pitch propeller (CPP) system of a Navy destroyer. Strain gages protected by vulcanized rubber have survived many months of full-scale sea trials of the CPP system.     

In situ X-ray scattering studies of lyotropic liquid crystalline PBO and PBZT monofilament drawing

The results of a series of novel synchrontron-based in situ x-ray scattering experiments of monofilament fiber drawing from lyotropic solutions of poly(cis-benzoxazole) (PBO) and poly(trans-benzothiazole) (PBZT) are reported. The purpose of the study is to determine orientation and microstructure development in the draw zone as a function of shear rate in the capillary die, and spin draw ratio (SDR). The transition of the extrudate from opaque to the transparent is complete at about a SDR = 3 and f of 0.9. The filament orientation parameter (f) was found to depend strongly on spin draw ratio, but not shear rate. The orientation was found to increase down the extrudate toward completion of the draw down as one proceeds further from the die face up to an extrudate length of 3.8 cm. Coherence lengths on the order of 19 nm (axial), and 4.5 nm (lateral) have been observed. These “microdomain” sizes are consistent with the “crystallite” sizes typically observed in coagulated fiber. The occurrence of these microdomains in the draw zone as a precursor to the microfibrillar structure is believed to be the origin of low filament compressive strength. © 1994 John Wiley & Sons, Inc.