title: Mesoscopic simulation of adsorption of peptides in a hydrophobic chromatography system.
abstract: Mesoscopic simulations using Langevin dipoles on a lattice for the solvent and calculated partial charges for the solute have been used to estimate free energies of adsorption from data on reversed-phase chromatography on nine protected peptides covering a wide range of structures. There is a single parameter, the effective solvent dipole moment, that is fit to data for one peptide and used to predict properties of the other eight peptides. Good agreement of adsorption chemical potentials, including order of chromatographic retention times, is found for calculations that are Boltzmann-averaged over a set of orientations. In addition, the results suggest that there are preferential orientations for each peptide at the model hydrophobic chromatographic surface. Estimation methods for adsorption based on molecular descriptors and hydrophobicity scales are shown to be unreliable for these systems. With refinements and extensions, this simulation method should be applicable to solvents containing salt, such as in hydrophobic interaction chromatography, and to larger solutes including proteins.
authors.affiliation: Department of Chemical Engineering, University of Virginia, Charlottesville, Virginia 22904, USA.
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; D000473:Alkanes / Q000737:chemistry / Q000378:metabolism; D002845:Chromatography; D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D008956:Models, Chemical; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry* / Q000378:metabolism; D011485:Protein Binding; D012822:Silicon Dioxide / Q000737:chemistry; D012997:Solvents / Q000737:chemistry; D055672:Static Electricity; D013696:Temperature; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D000473:Alkanes; D010455:Peptides; D012997:Solvents; D014867:Water; D012822:Silicon Dioxide