title: Molecular Dynamics Simulation of β-Lactoglobulin at Different Oil/Water Interfaces.
abstract: Controlling and manipulating protein behavior at an interface is of immense relevance to a broad range of physicochemical and biological phenomena and technological processes. Although many experimental studies have contributed to rapid progress in the fundamental knowledge of protein behavior at interfaces, detailed molecular-level understanding of the mechanism of protein adsorption at an interface is still remarkably lacking. In this study, atomistic molecular dynamics simulations were used to characterize the adsorption of β-lactoglobulin at two different oil/water (O/W) interfaces, where the oil was either the marginally hydrophilic octanol or the more hydrophilic triolein, and the results were compared to those of a previous study utilizing the hydrophobic oil decane. Both the approach to the surface and the mechanism of adsorption depend upon the hydrophilicity of the oil and the interfacial tension of the O/W interface, with the nature of the adsorption, the accompanying structural changes, and the energetic driving force differing markedly between the different oils. Intriguingly, the behavior of the protein resembles that predicted for a soft spherical particle at an O/W interface. The results are also in agreement with key experimental findings, particularly the observation that proteins undergo more conformational change upon adsorption to hydrophobic surfaces, flattening out to expose hydrophobic interior residues to the surface, and that a thicker layer of native-like adsorbed protein forms at hydrophilic surfaces, and reveal structural and mechanistic detail behind each mechanism of adsorption.
authors.affiliation: MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington , P.O. Box 600, Wellington 6140, New Zealand.|Riddet Institute, Massey University , Private Bag 11 222, Palmerston North 4442, New Zealand.
authors.forename: Davoud
authors.initials: D
authors.lastname: Zare
authors.affiliation: Centre for Theoretical Chemistry and Physics, Institute of Natural and Mathematical Sciences, Massey University Auckland (Oteha Rohe) , Albany Highway, Albany 0632, New Zealand.|Biomolecular Interaction Centre, University of Canterbury , Private Bag 4800, Christchurch 8140, New Zealand.|Maurice Wilkins Centre for Molecular Biodiscovery, University of Auckland , Private Bag 92019, Auckland 1023, New Zealand.
authors.forename: Jane R
authors.initials: JR
authors.lastname: Allison
authors.affiliation: MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington , P.O. Box 600, Wellington 6140, New Zealand.|Riddet Institute, Massey University , Private Bag 11 222, Palmerston North 4442, New Zealand.
authors.forename: Kathryn M
authors.initials: KM
authors.lastname: McGrath
mesh_terms: D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D007782:Lactoglobulins / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009821:Oils / Q000737:chemistry*; D011487:Protein Conformation; D013499:Surface Properties; D013500:Surface Tension; D014867:Water / Q000737:chemistry*
chemical_list: D007782:Lactoglobulins; D009821:Oils; D014867:Water