Nature of Denaturing Agents - Monte-Carlo Simulations of Bimolecular Complexes Involving Urea and N-Methylacetamide in Aqueous-Solution
by Pranata, J.
Monte Carlo simulations were utilized to investigate the formation of dimers involving urea and N-methylacetamide (NMA) inaqueous solution. The dimers-show much variation in structure, including both singly and doubly hydrogen-bonded as well as stacked configurations, depending on their constitution and intermolecular separation. Relative stabilities of the dimers were found to be urea dimer > mixed dimer > NMA dimer. These results suggest that protein denaturation in the presence of urea involves the participation of aggregates of the denaturant.
- Journal
- Journal of Physical Chemistry
- Volume
- 99
- Issue
- 13
- Year
- 1995
- Start Page
- 4855-4859
- URL
- https://dx.doi.org/10.1021/j100013a066
- ISBN/ISSN
- 0022-3654
- DOI
- 10.1021/j100013a066