title: The role of 2-methyl-2, 4-pentanediol in sodium dodecyl sulfate micelle dissociation unveiled by dynamic light scattering and molecular dynamics simulations.
abstract: The development of efficient protein refolding techniques remains a challenge in biotechnology. In that context, it has recently been reported that the addition of 2-methyl-2, 4-pentanediol (MPD) to sodium dodecyl sulfate (SDS) allows the renaturation of both soluble and membrane proteins. The present work combines experimental (dynamic light scattering; DLS) and theoretical (molecular dynamics) approaches to study the molecular basis of the association between SDS and MPD, in order to understand its relevance in the refolding process. DLS shows the micelle dissociation in the presence of molar concentrations of MPD, and simulations reveal that this process results from a screening of the negative charge on the SDS headgroup and a minimization of the solvent (water) accessibility of the detergent tail. This suggests a mechanism whereby the combination of these effects leads to the shift from a "harsh" to a "gentle" detergent behavior, which in turn promotes a productive refolding of the protein.
authors.affiliation: Unité de Chimie Physique Théorique et Structurale (UCPTS), University of Namur, 61, Rue de Bruxelles, 5000, Namur, Belgium. Electronic address: guillaume.roussel@unamur.be.
authors.forename: Guillaume
authors.initials: G
authors.lastname: Roussel
authors.affiliation: Department of Biochemistry, University of Oxford, South Park Road, OX1 3QU, Oxford, UK. Electronic address: sarah.rouse@bioch.ox.ac.uk.
authors.forename: Sarah L
authors.initials: SL
authors.lastname: Rouse
authors.affiliation: Department of Biochemistry, University of Oxford, South Park Road, OX1 3QU, Oxford, UK. Electronic address: mark.sansom@bioch.ox.ac.uk.
authors.forename: Mark S P
authors.initials: MS
authors.lastname: Sansom
authors.affiliation: Unité de Chimie Physique Théorique et Structurale (UCPTS), University of Namur, 61, Rue de Bruxelles, 5000, Namur, Belgium. Electronic address: catherine.michaux@unamur.be.
authors.forename: Catherine
authors.initials: C
authors.lastname: Michaux
authors.affiliation: Unité de Chimie Physique Théorique et Structurale (UCPTS), University of Namur, 61, Rue de Bruxelles, 5000, Namur, Belgium. Electronic address: eric.perpete@unamur.be.
authors.forename: Eric A
authors.initials: EA
authors.lastname: Perpète
mesh_terms: D006018:Glycols / Q000737:chemistry*; D006860:Hydrogen Bonding; D008027:Light; D008823:Micelles; D056004:Molecular Dynamics Simulation; D012542:Scattering, Radiation; D012967:Sodium Dodecyl Sulfate / Q000737:chemistry*; D013997:Time Factors
chemical_list: D006018:Glycols; D008823:Micelles; D012967:Sodium Dodecyl Sulfate; C011480:hexylene glycol
keywords: 2-methyl-2, 4-pentanediol; AT; Alcohol; CG; Cosolvent; DLS; Detergent; MPD; Micelle dissociation; Molecular dynamics; Protein refolding; SDS; atomistic; coarse-grain; dynamic light scattering; sodium dodecyl sulfate