A cluster-based approach for calculating solvent mediated interactions

PHYS 305

Matt E. McKenzie, mckenzie17@cox.net, Samuel J. Keasler, skeasl1@lsu.edu, Ricky B. Nellas, rnella1@lsu.edu, and Bin Chen, binchen@lsu.edu. Department of Chemistry, Louisiana State University, Choppin 400, Baton Rouge, LA 70802
The interactions of a wide range of important biomolecules are significantly modified by solvation, and a number of important biological processes such as protein folding are largely driven by these solvent mediated interactions. It can often be difficult to probe the details of these interactions in the bulk due to statistical averaging. We have applied the AVUS-HR technique developed in our group for nucleation simulations, combined with a thermodynamic cycle to calculate the properties of a solute of interest as a function of the number of water molecules. This information allows us to describe how individual solvent molecules modify the interactions. This approach has been applied to exmaine how solvent influences the conformation of some model peptides and how solvent stabilizes the different isomers of amino acids.
 

PHYS Poster Session - Water Mediated Interactions
7:30 PM-10:00 PM, Wednesday, August 20, 2008 Pennsylvania Convention Center -- Hall C, Poster

Division of Physical Chemistry

The 236th ACS National Meeting, Philadelphia, PA, August 17-21, 2008