It is now possible to simulate condensed media using computers. Two techniques used are molecular dynamics simulations and Monte Carlo simulations. Both of these techniques will be used to study the structural, thermodynamic and transport properties of aqueous solutions. Our quest is to understand """"""""hydrophobic solvation"""""""" and the """"""""hydrophobic interaction"""""""" and the role it plays in producing different states of aggregation (as in micelles and bilipid membranes) and in chemical reactions involving conformational changes of dissolved molecules. The first part of this proposal concerns a detailed study of how the water structure changes as we vary the conformation of simple hydrocarbons. This will give the intramolecular potential of mean force and will tell how chain molecules fold in aqueous solution. The second part of this proposal involves a study of the dynamics of conformation changes. The third part of the proposal involves a study of the aggregation of long chain carboxylic acids. Here we would like to study the structure of dimers and later, possibly, the size and structure of micelles. The fourth part of this propsal involved the study of solvent effects on quantum molecular internal degrees of freedom and their attendant spectra. This study will progress in stages from the simple to the complex. It will involve novel simulation techniques invented in our laboratory. It should lead to an understanding of the basic hydrophobic interactions implicated in biochemical reactions.

Agency
National Institute of Health (NIH)
Institute
National Institute of General Medical Sciences (NIGMS)
Type
Research Project (R01)
Project #
3R01GM026588-11S1
Application #
3274024
Study Section
Biophysics and Biophysical Chemistry A Study Section (BBCA)
Project Start
1979-05-01
Project End
1987-06-30
Budget Start
1987-05-01
Budget End
1987-06-30
Support Year
11
Fiscal Year
1987
Total Cost
Indirect Cost
Name
Columbia University (N.Y.)
Department
Type
Graduate Schools
DUNS #
064931884
City
New York
State
NY
Country
United States
Zip Code
10027