High-Resolution NMR and Computer Modeling Studies of the

High-Resolution NMR and Computer Modeling Studies of the

Institute of Materials Science, Department of Pharmaceutical Sciences, ... 55212-2, 1) by the combined use of high-resolution 2D NMR and computer modeling.

High-Resolution NMR and Computer Modeling Studies of the

Aminoalkylindole Prototype WIN-55212-2. Xiang-Qun Xie,*,â ,â¡ Xiu-Wen Han,â ,| Jian-Zhong Chen,â Michael Eissenstat,â and Alexandros Makriyannisâ ,â¡,Â§.

NMR Spectroscopy and Computer Modeling of Carbohydrates

Beyond constitutional isomerism ... perhaps unsurprising that given this constitutional and conformational flexibility ..... Using the convention of Kony et al.914.


problem. Just as the accuracy of the ab initio method depends heavily on the choice of basis set, so, the accuracy of the classical method depends on the ... Figure 1. Possible linkage positions (2,3,4,6) and anomeric configurations .... 52 32 56 12


showed that even in 90% (CD3 )2 CO/10% H 2 0 the water amount was sufficient to ... To our knowledge, the only example of large downfield shift (1 ppm) of ... coupling of the order of 5.5 Â± 0.5 Hz indicates conformational averaging with.


Dot density : 1 ; test sphere radius : 1.5 A; gap in the structural data of the side .... approach to control the reliability of the computational data (20, 36). The.


accurate 3D structure of the antigen binding Fv fragment can be derived by combining comparative modeling and molecular dynamics simulations. It is then ...


The application of NMR spectroscopy to carbohydrates has a relatively long history, but its ... spectra also those of the nuclei 1 5 N , 1 7 0, 1 9 F, 3 1 P (whether or not fully ... structure reporter group signals, 2-D homonuclear correlation type


the influence of the anomeric configuration on the interresidual 0(2')H-0(3)H interaction. ..... mole fraction of methanol (Reproduced from reference 45. ..... (30) Hanessian, S.; Hori, H.; Tu, Y.; Boulanger, Y. Tetrahedron, 1994, 50, 77-. 92.


chapter is dedicated to structural characterization and binding studies of the starch / glycogen branching and debranching enzymes. A relevant exploration of the binding of the two enzymes that used linear and branched oligosaccharides has identified

High-Resolution NMR and Computer Modeling Studies of the

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