The proposed project will involve molecular mechanics simulations of the aqueous solvation of simple carbohydrate molecules. Molecular dynamics will be used to study the effects of carbohydrate solutes upon the structure and behavior of water and the effects which solvent water molecules have upon the conformational preferences of various sugars. The postulated influence of certain specific sugar stereochemistries upon solvent structure will be of particular interest. The role of aqueous solvent in the conformational equilibrium between low energy conformations in the disaccharide maltose will also be studied using molecular dynamics, and Monte Carlo calculations with umbrella sampling techniques will be used to compute the potentials of mean force for conformational transitions in this system. These molecules serve as models for conformational studies of larger oligosaccharides and polysaccharides in a manner analogous to the relationship between the conformations of dipeptides and those of proteins, and solvation of these molecules is of medical importance since carbohydrates are involved in a number of biological processes such as cell binding and antibody recognition in which the conformation of oligosaccharides may be significant. Since these processes usually occur in an aqueous environment, the effects of solvent waters upon disaccharides and their component simple sugars is of interest.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Research Project (R01)
Project #
5R01GM034970-02
Application #
3286983
Study Section
Biophysics and Biophysical Chemistry A Study Section (BBCA)
Project Start
1985-09-19
Project End
1988-08-31
Budget Start
1986-09-01
Budget End
1987-08-31
Support Year
2
Fiscal Year
1986
Total Cost
Indirect Cost
Name
Cornell University
Department
Type
Earth Sciences/Resources
DUNS #
City
Ithaca
State
NY
Country
United States
Zip Code
14850
Brady, J W; Ha, S N (1991) Molecular dynamics simulation of the aqueous solvation of sugars. Adv Exp Med Biol 302:739-51
Tran, V H; Brady, J W (1990) Disaccharide conformational flexibility. I. An adiabatic potential energy map for sucrose. Biopolymers 29:961-76
Tran, V H; Brady, J W (1990) Disaccharide conformational flexibility. II. Molecular dynamics simulations of sucrose. Biopolymers 29:977-97
Ha, S N; Madsen, L J; Brady, J W (1988) Conformational analysis and molecular dynamics simulations of maltose. Biopolymers 27:1927-52
Ha, S N; Giammona, A; Field, M et al. (1988) A revised potential-energy surface for molecular mechanics studies of carbohydrates. Carbohydr Res 180:207-21
Brady, J W (1987) Molecular dynamics simulations of beta-D-glucopyranose. Carbohydr Res 165:306-12