title: Application of Statistical Thermodynamics To Predict the Adsorption Properties of Polypeptides in Reversed-Phase HPLC.
abstract: The theory of critical chromatography for biomacromolecules (BioLCCC) describes polypeptide retention in reversed-phase HPLC using the basic principles of statistical thermodynamics. However, whether this theory correctly depicts a variety of empirical observations and laws introduced for peptide chromatography over the last decades remains to be determined. In this study, by comparing theoretical results with experimental data, we demonstrate that the BioLCCC: (1) fits the empirical dependence of the polypeptide retention on the amino acid sequence length with R(2) > 0.99 and allows in silico determination of the linear regression coefficients of the log-length correction in the additive model for arbitrary sequences and lengths and (2) predicts the distribution coefficients of polypeptides with an accuracy from 0.98 to 0.99 R(2). The latter enables direct calculation of the retention factors for given solvent compositions and modeling of the migration dynamics of polypeptides separated under isocratic or gradient conditions. The obtained results demonstrate that the suggested theory correctly relates the main aspects of polypeptide separation in reversed-phase HPLC.
authors.affiliation: †Institute for Energy Problems of Chemical Physics, Russian Academy of Sciences, 119334 Moscow, Russia.
authors.forename: Irina A
authors.initials: IA
authors.lastname: Tarasova
authors.affiliation: †Institute for Energy Problems of Chemical Physics, Russian Academy of Sciences, 119334 Moscow, Russia.
authors.forename: Anton A
authors.initials: AA
authors.lastname: Goloborodko
authors.affiliation: †Institute for Energy Problems of Chemical Physics, Russian Academy of Sciences, 119334 Moscow, Russia.
authors.forename: Tatyana Y
authors.initials: TY
authors.lastname: Perlova
authors.affiliation: †Institute for Energy Problems of Chemical Physics, Russian Academy of Sciences, 119334 Moscow, Russia.
authors.forename: Marina L
authors.initials: ML
authors.lastname: Pridatchenko
authors.affiliation: ‡N. N. Semenov's Institute of Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russia.
authors.forename: Alexander V
authors.initials: AV
authors.lastname: Gorshkov
authors.affiliation: ‡N. N. Semenov's Institute of Chemical Physics, Russian Academy of Sciences, 119991 Moscow, Russia.
authors.forename: Victor V
authors.initials: VV
authors.lastname: Evreinov
authors.affiliation: ∥Barnett Institute of Chemical and Biological Analysis, Department of Chemistry and Chemical Biology, Northeastern University, Boston, Massachusetts 02115, United States.
authors.forename: Alexander R
authors.initials: AR
authors.lastname: Ivanov
authors.affiliation: †Institute for Energy Problems of Chemical Physics, Russian Academy of Sciences, 119334 Moscow, Russia.|#Moscow Institute of Physics and Technology (State University), 141707 Dolgoprudny, Moscow Region, Russia.
authors.forename: Mikhail V
authors.initials: MV
authors.lastname: Gorshkov
mesh_terms: D000327:Adsorption; D000595:Amino Acid Sequence; D002851:Chromatography, High Pressure Liquid / Q000379:methods*; D056148:Chromatography, Reverse-Phase / Q000379:methods*; D008969:Molecular Sequence Data; D010455:Peptides / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D010455:Peptides