Wednesday, 20 October 2004: 8:30 AM-12:00 PM | |||
Bradley (Pere Marquette) | |||
CARB: Molecular Modeling | |||
| Topics to be emphasized in this section include: Empirical MM/MD and DFT/ab initio studies of carbohydrates, NMR and other spectroscopic studies and structural studies of carbohydrates by X-ray methods, and including development of carbohydrate force fields. Topics will be broadly interpreted to include diverse areas of research such as; simulations of starch materials, antigen and blood group sugars, solvent effects on conformation, protein-carbohydrate complexes, fiber diffraction studies, and other similar methodologies. | |||
| Organizer: | Frank Momany | ||
| 8:30 AM | Introductory Remarks | ||
| 8:35 AM | 412 | Molecular Dynamics and Neutron Diffraction Studies of the Structuring of Water by Carbohydrates and Other Solutes John W. Brady, Philip E. Mason, James F. Matthews, Kevin J. Naidoo, Kazuyoshi Ueda | |
| 9:30 AM | 413 | B3LYP/6-311++G** study of conformational preferences and thermodynamic properties of disaccharides Michael Appell, Gregory L. Côté, Christopher A Dunlap, J. L. Willett, Frank A. Momany | |
| 10:00 AM | Break | ||
| 10:20 AM | 414 | Density Functional Study of Cellobiose Hydrates Wayne Bosma, Michael Appell, J. L. Willett, Frank A. Momany | |
| 10:50 AM | 415 | From Theoretical Calculations to Experimental Assignment of NMR Spectra Teobald J. Kupka, Branko Ruscic, Robert E. Botto, Larry Curtiss, Grazyna Pasterna, Piotr Lodowski, Wieslaw Szeja | |
| 11:20 AM | 416 | Molecular Dynamics Simulations of Amylose Fragments with Cross-linking Reagents: Glass Transition Temperatures of Epichlorohydrin Bridged Complexes Frank A. Momany, J. L. Willett | |
| 11:50 AM | Concluding Remarks | ||
Back to The 36th ACS Great Lakes Regional Meeting 2004 (October 17-20, 2004)