title: Deciphering β-Lactoglobulin Interactions at an Oil-Water Interface: A Molecular Dynamics Study.
abstract: Protein adsorption at liquid-liquid interfaces is of immense relevance to many biological processes and dairy-based functional foods. Due to experimental limitations, however, there is still a remarkable lack of understanding of the adsorption mechanism, particularly at a molecular level. In this study, atomistic molecular dynamics simulations were used to elucidate the approach and adsorption mechanism of β-lactoglobulin (β-LG) at a decane-water interface. Through multiple independent simulations starting from three representative initial orientations of β-LG relative to the decane surface the rate at which β-LG approaches the oil/water interface is found to be independent of its initial orientation, and largely stochastic in nature. While the residues that first make contact with the decane and the final orientation of β-LG upon adsorption are similar in all cases, the adsorption process is driven predominantly by structural rearrangements that preserve the secondary structure but expose hydrophobic residues to the decane surface. This detailed characterization of the adsorption of β-LG at an oil/water interface should inform the design and development of novel encapsulation and delivery systems in the food and pharmaceutical sciences.
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: †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
authors.affiliation: §Centre for Theoretical Chemistry and Physics, Institute of Natural and Mathematical Sciences, Massey University Auckland, Albany, Auckland 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, New Zealand.
authors.forename: Jane R
authors.initials: JR
authors.lastname: Allison
mesh_terms: D000473:Alkanes / Q000737:chemistry; D000595:Amino Acid Sequence; D057927:Hydrophobic and Hydrophilic Interactions; D007782:Lactoglobulins / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D009821:Oils / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D000473:Alkanes; D007782:Lactoglobulins; D009821:Oils; D014867:Water; C012867:decane