Working group report: Collider Physics

This is summary of the activities of the working group on collider physics in the IXth Workshop on High Energy Physics Phenomenology (WHEPP-9) held at the Institute of Physics, Bhubaneswar, India in January 2006. Some of the work subsequently done on these problems by the subgroups formed during the workshop is included in this report.     

Influence of hydrogen bonding on the properties of water molecules adsorbed in zeolite frameworks

Three hydrated aluminosilicate frameworks—LiABW, NaNAT, and BaEDI—are partly optimized with the periodic Hartree–Fock CRYSTAL95 code. In particular, we optimized the positions of the adsorbed water molecules including the positions of the framework cations (ABW, NAT) or part of the framework atomic positions (ABW). This allowed us to compare cation–water clusters in the gas and adsorbed states and discuss the influence of hydrogen bonding to the framework oxygen atoms or to the neighbor water molecules on the atomic properties (quadrupole coupling constant, anisotropy of electric field gradient) of the adsorbed water molecules. The LiBIK structure obtained from X‐ray diffraction is also considered to illustrate the hydrogen bonds occurring between adsorbed water molecules. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

Liquid chromatographic determination of 4,4'-dinitrocarbanilide, the active component of the infertility agent nicarbazin, in chicken, duck, goose, and snake eggs

4,4'-Dinitrocarbanilide (DNC) was extracted from chicken, duck, goose, and snake eggs and isolated by reversed-phase liquid chromatography. DNC was detected by ultraviolet absorbance at 347 nm and quantitated by comparison with a calibration standard. Recoveries of DNC from fortified control chicken, duck, goose, and snake egg samples were determined for DNC levels of 0.16, 10, and 16 microg/g. The mean recoveries from chicken, duck, goose, and snake eggs were 92 +/- 4, 88 +/- 9, 87 +/- 7, and 95 +/- 6%, respectively. The method limits of detection for DNC in chicken, duck, goose, and snake eggs ranged from 0.015 to 0.035 microg/g. The reported method is much simpler than and equally efficient as previous methods developed for the determination of DNC residues in egg contents.     

Structural and electronic comparative analysis of aminopyridazines showing anti-GABA activity. Crystal structure of 2-(carboxy-3′-propyl)-3-amino-6-cyclohexylpyridazinium bromide.Ab initio Mulliken population analysis of the 6-phenyl-substituted analog compared to GABA

The crystal structure of 2-(carboxy-3-propyl)-3-amino-6-cyclohexylpyridazinium bromide has been determined by single-crystal X-ray diffraction techniques and refined by full-matrix least squares. The compound crystallized in the tri-clinic space groupP ¯1 witha=10.275(1),b=11.215(1),c=7.082(1) Å,=91.84(1),=102.21(1), =106.77(1)°, andZ=2. FinalR-factor is 0.045. The main structural results are very similar to the ones observed for the 6-phenyl analog. These two compounds are GABA-A antagonists.Ab initio molecular orbital calculations, with STO-3G and 4-31G basis sets, suggest that the exocyclic nitrogen accurately mimics the nitrogen atom of GABA.     

Theoretical evaluation of atomic charges to be integrated into conformational analyses of neutral lipids

Conformational analyses of large molecules as fatty acids and triglycerides are usually amenable by molecular mechanics. A correct evaluation of the electrostatic energy term is thus crucial in determining reliable results. In this contribution, we have considered the most abundant fatty acids in biomembranes, i.e., lauric, stearic, oleic, and elaidic acid, and the corresponding triglycerides, i.e., trilaurin, tristearin, triolein, and trielaidin, and estimated the Mulliken and potential-derived charges both at the semiempirical AM 1 and ab initio HF MO STO -3G level. Atomic charges obtained by the Mulliken population analysis do not take into account the full geometry of the molecule. On the contrary, the change of conformation, due to different chains length or the presence of a trans or cis double bond, greatly influences the repartition of the potential-derived charges. A systematic comparative analysis shows that charges calculated by AM 1 are not suitable because as they do not reproduce potential-derived charges obtained by ab initio. © 1993 John Wiley & Sons, Inc.     

X-ray crystal structures of three nonbenzodiazepinic ligands for the benzodiazepine receptor sites: SR95926, CMW1842, and L16317:nab initio MO study of the electronic properties

The crystal structures ofp-methoxyphenyl-3-triazolo [4,3-a] isoquinoline (SR95926),p-methoxyphenyl-3-triazolophtalazine (CMW1842), andp-methoxyphenyl-3-N-dimethoxyethylamino-6-triazolophtalazine (L16317) have been solved by direct methods from single-crystal X-ray diffraction data, and refined by full-matrix least squares. SR95926: monoclinic,P2₁/n,a=20.950(3),b=6.769(1),c=9.465(2) Å,=100.90(1)°. CMW1842: triclinic,P¯1,a=8.784(1),b=9.160(4),c=8.555(1) Å,=99.10(2),=93.90(1), =106.77(1)°. L16317: monoclinic,P2₁/_n,a=20.124(3),b=9.586(1),c=10.788(1) Å,=91.91(1)°. FinalR factors are 0.034, 0.037, and 0.053, respectively. Experimental geometries were used to perform STO-3Gab initio molecular-orbital calculations. A relationship between the electronic pattern within the molecules and the affinity of the benzodiazepine receptor sites is pointed out.     

Use of electron density critical points as chemical function-based reduced representations of pharmacological ligands

In this paper, we propose a reduced representation of molecules of pharmacological interest based on their chemical functions. The proposed representations of the molecules are obtained by a topological analysis of their electron density maps at medium resolution, leading to graphs of critical points. The distribution of the different types of critical points are compared at various levels of resolution for a training set of 22 molecules in order to define the optimal resolution level leading to the best representation of the various chemical functions. The reduced representations can in the future be used for molecular similarity research and pharmacophore proposals.