Inclusive\bar K^{0*} (892) andK 0*(892) production on silicon by 200 GeVK − andπ −

The production of the neutralK ^? (892) resonances by 200 GeVK ^? andπ ^? has been studied over the kinematic range 0.0<x _f<1.0 andp _t ² <5.0 GeV². Longitudinal and transverse momentum distributions are presented. In addition the decay angular distributions inK ^? fragmentation to \(\bar K^{0*} \) have been investigated.     

Lifetimes of charged and neutralD mesons

We have measured the lifetimes of hadronically produced charged and neutralD mesons using silicon microstrip detectors and an active silicon target in the NA32 spectrometer at the CERN SPS. We obtainτ _D± = (10.9± _1.5 ^1.9 )·10^?13s andτ _D ^(?)10 = (4.2±0.5)·10^?13s based on 59 and 90 fully reconstructed decays respectively, giving a ratioτ _D±/τ _D ^(?)10 of 2.6 ±0.5.     

Joint production of ϕ mesons andπ ±,π 0,p,\bar p,K s 0 andK ± in hadronic interactions

The joint production of ? mesons andπ ^±,π ⁰,p, \(\bar p\) ,K _s ⁰ andK ^± is investigated using a sample of 600,000 inclusive ? meson events obtained in hadron Be interactions with incidentπ ^±,p, \(\bar p\) andK ^± beams. Evidence is presented for the joint production of ? mesons and strange particles produced with non-strange incident beams. With incidentK ^± beam the number of additional strange particles is suppressed. The results are found to be in agreement with the qualitative predictions of a parton fusion model. The comparison with the Lund model for lowp _T processes is fair.     

Magic-angle spinning solid-state NMR spectroscopy of the beta1 immunoglobulin binding domain of protein G (GB1): 15N and 13C chemical shift assignments and conformational analysis

Magic-angle spinning solid-state NMR (SSNMR) studies of the beta1 immunoglobulin binding domain of protein G (GB1) are presented. Chemical shift correlation spectra at 11.7 T (500 MHz 1H frequency) were employed to identify signals specific to each amino acid residue type and to establish backbone connectivities. High sensitivity and resolution facilitated the detection and assignment of every 15N and 13C site, including the N-terminal (M1) 15NH3, the C-terminal (E56) 13C', and side-chain resonances from residues exhibiting fast-limit conformational exchange near room temperature. The assigned spectra lend novel insight into the structure and dynamics of microcrystalline GB1. Secondary isotropic chemical shifts report on conformation, enabling a detailed comparison of the microcrystalline state with the conformation of single crystals and the protein in solution; the consistency of backbone conformation in these three preparations is the best among proteins studied so far. Signal intensities and line widths vary as a function of amino acid position and temperature. High-resolution spectra are observed near room temperature (280 K) and at <180 K, whereas resolution and sensitivity greatly degrade substantially near 210 K; the magnitude of this effect is greatest among the side chains of residues at the intermolecular interface of the microcrystal lattice, which we attribute to intermediate-rate translational diffusion of solvent molecules near the glass transition. These features of GB1 will enable its use as an excellent model protein not only for SSNMR methods development but also for fundamental studies of protein thermodynamics in the solid state.     

InclusiveK *0(890) and\bar K*^0 (890) production on beryllium byK − and π− at 175 GeV

The reactions \(K^ - Be \to {}^(\bar K^) *^0 (890)X,\pi ^ - Be \to {}^(\bar K^) *^0 (890)X\) , have been studied in a 175 GeV unseparated hadron beam in the kinematic range 0<x _F <1.0 andp _T ² <5 GeV². Integrated cross-sections and the dependence of the cross-sections on the longitudinal and transverse momentum are presented, together with quark counting rules predictions. The nuclear dependence ofK ^? fragmentation intoK ^*0(890) with respect to Feynmanx is investigated from hydrogen to beryllium.     

New approach to molecular docking and its application to virtual screening of chemical databases

This paper describes the validation of a molecular docking method and its application to virtual database screening. The code flexibly docks ligand molecules into rigid receptor structures using a tabu search methodology driven by an empirically derived function for estimating the binding affinity of a protein-ligand complex. The docking method has been tested on 70 ligand-receptor complexes for which the experimental binding affinity and binding geometry are known. The lowest energy geometry produced by the docking protocol is within 2.0 A root mean square of the experimental binding mode for 79% of the complexes. The method has been applied to the problem of virtual database screening to identify known ligands for thrombin, factor Xa, and the estrogen receptor. A database of 10,000 randomly chosen "druglike" molecules has been docked into the three receptor structures. In each case known receptor ligands were included in the study. The results showed good separation between the predicted binding affinities of the known ligand set and the database subset.     

Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification

Fruit and vegetable extracts were screened for over 400 pesticides by gas chromatography with atomic emission detection (GC-AED) and an experimental database. A technique called retention time locking was used to match GC-AED and GC with mass spectrometry (MS) retention times to those of the database. Samples were analyzed for sulfur, nitrogen, phosphorus, and chlorine by GC-AED. Possible pesticides were suggested by database search and identified by GC/MS. Forty-four pesticide standards were analyzed to determine the precision of retention time matching and the accuracy of the database search. Analytical retention times matched database retention times within 0.32 min. Using elemental criteria, the database search identified the correct compound for 41 of 44 pesticide standards. For blind spikes of fruit and vegetable extracts, the database suggested 22 of 26 spiked pesticides as matches. Nineteen were identified by GC/MS. The combination of retention time locking, GC-AED, database search, and GC/MS can be a powerful tool for identifying pesticides in a complex matrix.     

Improving splitless injection with electronic pressure programming

An experimental injection port has been designed for split or splitless sample introduction in capillary gas chromatography; the inlet uses electronic pressure control, in order that the column head pressure may be set from the GC keyboard, and the inlet may be used in the constant flow or constant pressure modes. Alternatively, the column head pressure may be programmed up or down during a GC run in a manner analogous to even temperature programming. Using electronic pressure control, a method was developed which used high column head pressures (high column flow rates) at the time of injection, followed by rapid reduction of the pressure to that required for optimum GC separation. In this way, high flow rates could be used at the time of splitless injection to reduce sample discrimination, while lower flow rates could be used for the separation. Using this method, up to 5 μl of a test sample could be injected in the splitless mode with no discrimination; in another experiment, 2.3 times as much sample was introduced into the column by using electronic pressure programming. Some GC peak broadening was observed in the first experiment.