Monte Carlo simulations of guanidinium acetate and methylammonium acetate ion pairs in water
by Saigal, S.; Pranata, J.
Free energy profiles of guanidinium acetate and methylammonium acetate ion pairs in water were calculated using Monte Carlo simulations. Both systems display a single shallow free energy minimum at a distance corresponding to a contact ion pair. Hydrogen bonding between the ions is an important feature in the association. The weakness of association is attributed to weaker solute-solvent interaction as the ions approach one another, as reflected in the loss of some of the water molecules hydrating the ions.
- Journal
- Bioorganic Chemistry
- Volume
- 25
- Issue
- 1
- Year
- 1997
- Start Page
- 11-21
- URL
- https://dx.doi.org/10.1006/bioo.1996.1050
- ISBN/ISSN
- 1090-2120; 0045-2068
- DOI
- 10.1006/bioo.1996.1050