Kang, MyungshimSmith, Paul E.2011-08-222011-08-222010-01-05http://hdl.handle.net/2097/12053A pairwise preferential interaction model (PPIM), based on Kirkwood-Buff integrals, is developed to quantify and characterize the interactions between some of the functional groups commonly observed in peptides. The existing experimental data are analyzed to determine the preferential interaction parameters for different amino acid and small peptide systems in aqueous solutions. The preferential interactions between the different functional groups present in the peptides are then isolated and quantified by assuming simple pairwise additivity. The PPIM approach provides consistent estimates for the pair interactions between the same functional groups obtained from different solute molecules. Furthermore, these interactions appear to be chemically intuitive. It is argued that this type of approach can provide valuable information concerning specific functional group correlations which could give rise to peptide aggregation.This Item is protected by copyright and/or related rights. You are free to use this Item in any way that is permitted by the copyright and related rights legislation that applies to your use. For other uses you need to obtain permission from the rights-holder(s).Amino acidsKirkwood-Buff integralsPairwise preferential interaction modelPeptide aggregationPreferential interactionsArticle (author version)