Interactions between molecules are responsible for a wide diversity of biological phenomena including protein structure, DNA base pairing, and the hydrophobic effect. Yet the fundamental nature of the hydrogen bond, perhaps the most biologically relevant, remains incompletely understood, based largely on decomposition methods developed and applied in the 1970s, using basis sets that were not well-suited to such studies. Moreover, the earlier work was restricted to the SCF level, neglecting completely the effects of electron correlation which are now known to be profound. The present project aims to dissect the correlation contribution to hydrogen bonding into a number of components; the SCF components will also be computed much more reliably than in the past. These components will be evaluated by a new hybrid procedure which combines the best features of intermolecular and Moller-Plesset supermolecular perturbation theory. The behavior of each of the components will be studied for a number of different chemical groups which commonly occur in biomolecules and for a range of different geometries. The ultimate goal of the project is a basic understanding of the nature of the H-bond. Model potentials will be developed to assist in ab initio calculations where it is not feasible to calculate correlation effects explicitly. The potentials will also find use in dynamics and Monte Carlo simulations of biomolecules in aqueous environment.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Research Project (R01)
Project #
5R01GM036912-05
Application #
3291561
Study Section
Molecular and Cellular Biophysics Study Section (BBCA)
Project Start
1987-07-01
Project End
1995-07-31
Budget Start
1991-08-01
Budget End
1992-07-31
Support Year
5
Fiscal Year
1991
Total Cost
Indirect Cost
Name
Southern Illinois University Carbondale
Department
Type
Schools of Arts and Sciences
DUNS #
939007555
City
Carbondale
State
IL
Country
United States
Zip Code
62901