biostudies-literatureFarouq MAHBBSRC-funded DTP IBioICEPSRCThe University of Strathclyde/UKRIBiotechnology and Biological Sciences Research CouncilEngineering and Physical Sciences Research Council4832https://www.ebi.ac.uk/biostudies/studies/S-EPMC9103475biostudies-literatureUnknown23(9)Staphylococcus protein A (SpA) is found in the cell wall of <i>Staphylococcus aureus</i> bacteria. Its ability to bind to the constant Fc regions of antibodies means it is useful for antibody extraction, and further integration with inorganic materials can lead to the development of diagnostics and therapeutics. We have investigated the adsorption of SpA on inorganic surface models such as experimentally relevant negatively charged silica, as well as positively charged and neutral surfaces, by use of fully atomistic molecular dynamics simulations. We have found that SpA, which is itself negatively charged at pH7, is able to adsorb on all our surface models. However, adsorption on charged surfaces is more specific in terms of protein orientation compared to a neutral Au (111) surface, whileInternational journal of molecular sciencesFunctionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study.PMC9103475BB/T508792/1EP/R51178X/1Al Qaraghuli MMFerro VAFarouq MAHKubiak-Ossowska KMulheran PAfalseFunctionalisation of Inorganic Material Surfaces with Staphylococcus Protein A: A Molecular Dynamics Study.Staphylococcus protein A (SpA) is found in the cell wall of <i>Staphylococcus aureus</i> bacteria. Its ability to bind to the constant Fc regions of antibodies means it is useful for antibody extraction, and further integration with inorganic materials can lead to the development of diagnostics and therapeutics. We have investigated the adsorption of SpA on inorganic surface models such as experimentally relevant negatively charged silica, as well as positively charged and neutral surfaces, by use of fully atomistic molecular dynamics simulations. We have found that SpA, which is itself negatively charged at pH7, is able to adsorb on all our surface models. However, adsorption on charged surfaces is more specific in terms of protein orientation compared to a neutral Au (111) surface, while2022-01-01T00:00:00Z2022 Apr2026-04-08T09:59:47.295Z2024-11-15T17:56:27.389ZS-EPMC91034753556322110.3390/ijms23094832