title: Simulation and experiment of temperature and cosolvent effects in reversed phase chromatography of peptides.
abstract: Experiments and simulations have been carried out for several polar protected peptides in reversed phase chromatography in order to demonstrate how simulation can describe the effects of varying temperature and cosolvent fraction. Comparisons of adsorption chemical potentials from mesoscopic simulations and experimental chromatographic retention data show very good agreement with only one temperature-independent solvent parameter from a single peptide. Such simulations should help guide the design of chromatography experiments with biomolecules and predict retention, including conditions for which empirical correlations such as hydrophobicity scales and molecular descriptors have not been developed.
authors.affiliation: Department of Chemical Engineering, University of Virginia, Charlottesville, Virginia 22904, USA. km4aa@virginia.edu
authors.forename: Kosta
authors.initials: K
authors.lastname: Makrodimitris
authors.forename: Erik J
authors.initials: EJ
authors.lastname: Fernandez
authors.forename: Thomas B
authors.initials: TB
authors.lastname: Woolf
authors.forename: John P
authors.initials: JP
authors.lastname: O'Connell
mesh_terms: D000327:Adsorption; D002845:Chromatography / Q000379:methods*; D045424:Complex Mixtures / Q000032:analysis* / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D010455:Peptides / Q000737:chemistry* / Q000302:isolation & purification*; D012997:Solvents / Q000737:chemistry*; D013696:Temperature
chemical_list: D045424:Complex Mixtures; D010455:Peptides; D012997:Solvents