E structure determination

A fuller account of e structural determination of this heteronuclear chelate complex has appeared. In addition, a p er on the general preparation of the binuclear complexes NiML where M = Zn, Cu, Co, Fe, Mn° and VO° has appeared in all cases, Ni occupies the N2O2 site and M occupies the O2O2 site. ... 

Vuurman, M., Stufkens, D.J., Oskam, A., and Wachs, I.E. Structural determination of surface rhenium oxide on various oxide supports (AI2O3, Z1O2, T1O2, and Si02). J. Mol. Catal. 1992, 76, 263-285. 

Lundblad, A. Masson, P.K. Norden, N.E. Structural Determination of Three Glycoaspara-gines Isolated from the Urine of a Patient with Aspartylglycosaminuria. Eur. J. Biochem. 1976, 1, 209-214. 

Pretsch E, Clerc T, SeibI J and Simon W 1983 Tables of Spectral Data for Structural Determination of Organic Compounds Engl. edn. (Berlin Springer)... 

E. Pretsch, T. Cletc, J. Seibl, W. Simon, Tables of Spectral Data for Structure Determination of Organic Compounds, Springer-Verlag, Berlin, 1989. 

Rastinejad, E, et al. Structural determinants of nuclear receptor assembly on DNA direct repeats. Nature 375 203-211, 1995. 

The tautomeric equilibrium between the hydroxy, 154a, and oxo, 154b, forms of l,2-benzisothiazolin-3-one is shifted to the right (Scheme 57) [76AHC(S1), p. 312 81G71 84CHEC-I(6)131] a conclusion supported by X-ray structural determinations of some derivatives of 154 e.g., R = Cl [69AX(B)2349]. 

Viviani, V. R., Uchida, A., Viviani, W., and Ohmiya, Y. (2002). The structural determinants of bioluminesce colors in railroad worm and other pH-insensitive luciferases. In Stanley, P. E., and Kricka, L. J. (eds.), Bioluminescence and Chemiluminescence, Progress and Current Applications, pp. 19-22. World Scientific, Singapore. 

The increased speed of structure determination necessary for the structural genomics projects makes an independent validation of the structures (by comparison to expected properties) particularly important. Structure validation helps to correct obvious errors (e.g. in the covalent structure) and leads to a more standardised representation of structural data, e.g. by agreeing on a common atom name nomenclature. The knowledge of the structure quality is a prerequisite for further use of the structure, e.g. in molecular modelling or drug design. 

More detailed aspects of protein function can be obtained also by force-field based approaches. Whereas protein function requires protein dynamics, no experimental technique can observe it directly on an atomic scale, and motions have to be simulated by molecular dynamics (MD) simulations. Also free energy differences (e.g. between binding energies of different protein ligands) can be characterised by MD simulations. Molecular mechanics or molecular dynamics based approaches are also necessary for homology modelling and for structure refinement in X-ray crystallography and NMR structure determination. 

Hantzsch s proposal is consistent with characteristic infrared vibration frequencies of syn- and a fr-diazoates, suitably labeled with 15N, measured by Kiibler and Liittke (1963) and by an X-ray structure determination of a sy -diazoate by Alcock et al. (1980b). It is appropriate, therefore, to replace the syn/anti by the (Z/E) nomenclature for isomers (Sec. 7.1)... 

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