It is proposed to use X-ray and neutron diffraction single-crystal investigations in conjunction with interactive computer graphics, ab-initio quantum mechanical and empirical force-field calculations to study the following problems in carbohydrate chemistry: (1) To compare experimentally the electron density distributions at anomeric and non-anomeric carbon centers in simple carbohydrate molecules and to correlate these results with the theoretical predictions from ab-initio quantum mechanical calculations; (2) To seek to distinguish between the effects of intra- and intermolecular forces in determining the deviations from ideal conformations in sugar molecules in the crystalline state using the methods of molecular mechanics, (3) To develop a molecular mechanics program which is parameterized to fit the neutron diffraction data available from mono- and disaccharides, for use in modelling polysaccharide structures. (4) To study the stereoelectronic effects of substituting sulfur for oxygen in the ring and glycosidic positions in pyranose sugars by X-ray crystal structure analysis and by an-initio MO calculations on model compounds.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Research Project (R01)
Project #
5R01GM024526-09
Application #
3272381
Study Section
Biophysics and Biophysical Chemistry B Study Section (BBCB)
Project Start
1978-01-01
Project End
1987-12-31
Budget Start
1986-01-01
Budget End
1986-12-31
Support Year
9
Fiscal Year
1986
Total Cost
Indirect Cost
Name
University of Pittsburgh
Department
Type
Schools of Arts and Sciences
DUNS #
053785812
City
Pittsburgh
State
PA
Country
United States
Zip Code
15213
Jeffrey, G A; Huang, D B; Pfeffer, P E et al. (1992) Crystal structure and n.m.r. analysis of lactulose trihydrate. Carbohydr Res 226:29-42
Jeffrey, G A; Huang, D B (1992) The crystal structure of D-threitol at 119 K and 198 K. Carbohydr Res 223:11-8
Jeffrey, G A; Huang, D B (1991) Hydrogen bonding in the crystal structure of the tetrasaccharide stachyose hydrate: a 1:1 complex of two conformers. Carbohydr Res 210:89-104
Jeffrey, G A; Huang, D B (1991) Hydrogen bonding in the crystal structure of alpha,beta-panose. Carbohydr Res 222:47-55
Jeffrey, G A; Yeon, Y (1990) Structure of 3,4,5-trihydroxybenzoic acid octyl ester (octyl gallate) dihydrate at 123 K. A non-mesogenic amphiphilic molecule. Acta Crystallogr B 46 ( Pt 4):519-24
Jeffrey, G A; Huang, D B (1990) The hydrogen bonding in the crystal structure of raffinose pentahydrate. Carbohydr Res 206:173-82
Jeffrey, G A; Maluszynska, H (1990) The stereochemistry of the water molecules in the hydrates of small biological molecules. Acta Crystallogr B 46 ( Pt 4):546-9
Jeffrey, G A; Maluszynska, H (1990) The crystal structure and thermotropic liquid-crystal properties of N-n-undecyl-D-gluconamide. Carbohydr Res 207:211-9
Chung, Y J; Jeffrey, G A (1989) The lyotropic liquid crystal properties of n-octyl 1-O-beta-D-glucopyranoside and related n-alkyl pyranosides. Biochim Biophys Acta 985:300-6
Jeffrey, G A; Maluszynska, H (1989) The structures of 1-deoxy-(N-methyloctanamido)-D-glucitol (MEGA-8) and 1-deoxy-(N-methylundecanamido)-D-glucitol (MEGA-11). Acta Crystallogr B 45 ( Pt 4):447-52

Showing the most recent 10 out of 20 publications