title: Prediction of the Reverse Micellar Extraction of Papain Using Dissipative Particle Dynamics Simulation.
abstract: Reverse micellar extraction is a promising technology for large-scale protein purification, but its molecular interaction mechanisms have not been thoroughly characterized. In this study, a dissipative particle dynamics (DPD) molecular simulation method was employed to study the interactions among the surfactant, organic phase, water, and proteins on the mesoscopic scale. This study simulated the self-assembly process of the reverse micelle extraction of papain. The results showed that the papain could be extracted by a CTAB/isooctane/n-hexanol system, which was validated by extraction experiments. The optimized extraction recovery was 76.9 %. This study elucidates the molecular process of the reverse micellar extraction of proteins and provides a method to predict its efficacy.
authors.affiliation: State Key Laboratory of Bioreactor Engineering, Department of Bioengineering, East China University of Science and Technology, Shanghai, 200237, China.
authors.forename: Mingxiang
authors.initials: M
authors.lastname: Lin
authors.affiliation: State Key Laboratory of Bioreactor Engineering, Department of Bioengineering, East China University of Science and Technology, Shanghai, 200237, China.
authors.forename: Tingting
authors.initials: T
authors.lastname: Yu
authors.affiliation: State Key Laboratory of Bioreactor Engineering, Department of Bioengineering, East China University of Science and Technology, Shanghai, 200237, China. wanjunfen@ecust.edu.cn.
authors.forename: Junfen
authors.initials: J
authors.lastname: Wan
authors.affiliation: State Key Laboratory of Bioreactor Engineering, Department of Bioengineering, East China University of Science and Technology, Shanghai, 200237, China. caoxj@ecust.edu.cn.
authors.forename: Xuejun
authors.initials: X
authors.lastname: Cao
mesh_terms: D005591:Chemical Fractionation / Q000379:methods*; D008823:Micelles; D008958:Models, Molecular; D010206:Papain / Q000737:chemistry / Q000302:isolation & purification*; D011487:Protein Conformation; D013501:Surface-Active Agents / Q000737:chemistry; D014867:Water / Q000737:chemistry
chemical_list: D008823:Micelles; D013501:Surface-Active Agents; D014867:Water; D010206:Papain
keywords: Dissipative particle dynamics; Molecular simulation; Papain; Reverse micellar extraction