Molecular dynamics simulations of aqueous two-phase systems: Understanding phase formation and protein partitioning

Chemical Engineering Science

Volumn 96, Issue , 2013, Pages 142-151

  Dismer, Florian ^a   Alexander Oelmeier, Stefan ^a   Hubbuch, Jürgen ^a  

^a KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

Author keywords

Aqueous two phase systems; Binodal prediction; Molecular dynamics simulation; Polyethylene glycol; Protein partitioning; Yasara

Indexed keywords

COMPUTER SIMULATION; FORECASTING; HYDROPHOBICITY; MOLECULAR WEIGHT; POLYETHYLENE GLYCOLS; PROTEINS; PURIFICATION; SOLVENT EXTRACTION;

AQUEOUS TWO PHASE SYSTEM; BIOPHARMACEUTICAL INDUSTRY; DOWNSTREAM PURIFICATIONS; MOLECULAR DYNAMICS SIMULATIONS; PARTITIONING COEFFICIENTS; PROTEIN DISTRIBUTIONS; PROTEIN PARTITIONING; YASARA;

MOLECULAR DYNAMICS;

EID: 84877128670     PISSN: 00092509     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ces.2013.03.020     Document Type: Article

References (22)

1. Andrews B.A., Schmidt A.S., Asenjo J.A. Correlation for the partition behavior of proteins in aqueous two-phase systems: effect of surface hydrophobicity and charge. Biotechnol. Bioeng. 2005, 90:380-390.
2. Baughman D.R., Liu Y.A. An expert network for predictive modeling and optimal design of extractive bioseparations in aqueous two-phase systems. Ind. Eng. Chem. Res. 1994, 33:2668-2687.
3. Bensch M., Selbach B., Hubbuch J. High throughput screening techniques in downstream processing: preparation, characterization and optimization of aqueous two-phase systems. Chem. Eng. Sci. 2007, 62:2011-2021.
4. Chou K.C., Zhang C.T. Prediction of protein structural classes. Crit. Rev. Biochem. Mol. Biol. 1995, 30:275-349.
5. Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz K.M., Ferguson D.M., Spellmeyer D.C., Fox T., Caldwell J.W., Kollman P.A. A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. J. Am. Chem. Soc. 1996, 1995(117). 5179-5197. Journal of the American Chemical Society 118, 2309-2309.
6. Fernandez-Escamilla A.-M., Rousseau F., Schymkowitz J., Serrano L. Prediction of sequence-dependent and mutational effects on the aggregation of peptides and proteins. Nat. Biotechnol. 2004, 22:1302-1306.
7. Hatti-Kaul R. Aqueous two-phase systems. A general overview. Mol. Biotechnol. 2001, 19:269-277.
8. Jakalian A., Jack D.B., Bayly C.I. Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. J. Comput. Chem. 2002, 23:1623-1641.
9. Kent J.T., Mardia K.V., Rao J.S. A Characterization of the uniform distribution on the circle. Ann. Stat. 1979, 7:882-889.
10. Krieger E., Koraimann G., Vriend G. Increasing the precision of comparative models with YASARA NOVA-a self-parameterizing force field. Proteins 2002, 47:393-402.
11. Madeira P.P., Reis C.A., Rodrigues A.E., Mikheeva L.M., Zaslavsky B.Y. Solvent properties governing solute partitioning in polymer/polymer aqueous two-phase systems: nonionic compounds. J. Phys. Chem. B 2010, 114:457-462.
12. Marcus Y. The properties of organic liquids that are relevant to their use as solvating solvents. Chem. Soc. Rev. 1993, 22:409.
13. Merchuk J.C., Andrews B.A., Asenjo J.A. Aqueous two-phase systems for protein separation. J. Chromatogr. B 1998, 711:285-293.
14. Oelmeier S., Dismer F., Hubbuch J. Molecular dynamics simulations on aqueous two-phase systems-single PEG-molecules in solution. BMC Biophys. 2012, 5.
15. Oelmeier S.A., Dismer F., Hubbuch J. Application of an aqueous two-phase systems high-throughput screening method to evaluate mAb HCP separation. Biotechnol. Bioeng. 2011, 108:69-81.
16. Pericin D.M., Madarev-Popović S.Z., Radulović-Popović L.M. Optimization of conditions for acid protease partitioning and purification in aqueous two-phase systems using response surface methodology. Biotechnol. Lett 2009, 31:43-47.
17. Salgado J.C., Andrews B.A., Ortuzar M.F., Asenjo J.A. Prediction of the partitioning behaviour of proteins in aqueous two-phase systems using only their amino acid composition. J. Chromatogr. A 2008, 1178:134-144.
18. Schiel J.E., Hage D.S. Density measurements of potassium phosphate buffer from 4 to 45 degrees C. Talanta 2005, 65:495-500.
19. Silvério S.C., Rodriguez O., Teixeira J.A., Macedo E.A. Solute partitioning in polymer-salt ATPS: the Collander equation. Fluid Phase Equilib. 2010, 296:173-177.
20. Wang J., Wolf R.M., Caldwell J.W., Kollman P.A., Case D.A. Development and testing of a general amber force field. J. Comput. Chem. 2004, 25:1157-1174.
21. Zaslavsky B.Y. Aqueous Two-phase Partitioning 1995, CRC Press.
22. de Faria J.T., Sampaio F.C., Converti A., Passos F.M.L., Minim V.P.R., Minim L.A. Use of response surface methodology to evaluate the extraction of Debaryomyces hansenii xylose reductase by aqueous two-phase system. J. Chromatogr. B 2009, 877:3031-3037. Analytical technologies in the biomedical and life sciences.