Accession Number:

ADA220812

Title:

Environmental Effects and Oligonucleotide Structure

Descriptive Note:

Final rept. 1 Jun 1987-31 May 1989

Corporate Author:

WESLEYAN UNIV MIDDLETOWN CT DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1990-04-01

Pagination or Media Count:

13.0

Abstract:

The object of this series of studies was to develop a theoretical account of the observed thermodynamic properties of simple and polyelectrolyte solutions based on molecular simulation, and to gain a structural perspective on the sources of nonideality in these mixtures, leading to the development of workable theoretical models to understand DNA-ligand interactions in aqueous solutions of simple electrolytes. In the concluding year of support, we have focused on the development of Computer Simulations on the counterion atmosphere of DNA using Monte Carlo methods. Canonical ensemble simulations were carried out to obtain a description of the counterion distribution around DNA as a function of variations on the primitive model for interparticle interactions. Grand Canonical Monte Carlo simulations were carried out to study thermodynamic properties for simple and polyelectrolyte solutions. An account of the contravariant behavior of activity coefficient as a function of concentration in simple vs. polyelectrolyte solutions has been obtained. The structure of the ion atmosphere has been examined and provides insight into structuration effects at the onset of the breakdown in Debye Huckle theory. Keywords DNA Counterions Computerized simulation Monte Carlo methods.

Subject Categories:

  • Biology

Distribution Statement:

APPROVED FOR PUBLIC RELEASE