{"title":"利用分子动力学模拟探测金黄色葡萄球菌生物膜相关化合物在二氧化硅上的吸附。","authors":"Kelly M Lee, Vance W Jaeger","doi":"10.1116/6.0003870","DOIUrl":null,"url":null,"abstract":"<p><p>Staphylococcus aureus (S. aureus) is a potentially pathogenic bacterium that commonly colonizes surfaces through the formation of biofilms. Silica glass is a common material in the built environment, especially in laboratory and medical spaces. The chemical and physical mechanisms by which S. aureus initially adheres to surfaces are unclear. In this study, the adsorption of several S. aureus biofilm associated compounds on silica is probed using molecular dynamics simulations. Model compounds containing a phosphorylated backbone, N-acetylglucosamine (GlcNAc), or D-alanine (D-Ala) were simulated across a range of pH. GlcNAc adsorption is unfavorable and insensitive to pH. D-Ala adsorption is unfavorable across the range of tested pH. Phosphorylated backbone adsorption is unfavorable at low pH but favorable at high pH. Adsorbate titration and solution salt concentration were probed to establish effects of molecular charge and charge screening. Hydrogen bonding between compounds and the silica surface is a key factor for stronger adsorption. The findings of this study are important for the rational design of improved silica surfaces through chemical functionalization or through the application of optimal chemical disinfectants that discourage the initial stages of biofilm growth.</p>","PeriodicalId":9053,"journal":{"name":"Biointerphases","volume":"19 5","pages":""},"PeriodicalIF":1.6000,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Adsorption of Staphylococcus aureus biofilm associated compounds on silica probed with molecular dynamics simulations.\",\"authors\":\"Kelly M Lee, Vance W Jaeger\",\"doi\":\"10.1116/6.0003870\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Staphylococcus aureus (S. aureus) is a potentially pathogenic bacterium that commonly colonizes surfaces through the formation of biofilms. Silica glass is a common material in the built environment, especially in laboratory and medical spaces. The chemical and physical mechanisms by which S. aureus initially adheres to surfaces are unclear. In this study, the adsorption of several S. aureus biofilm associated compounds on silica is probed using molecular dynamics simulations. Model compounds containing a phosphorylated backbone, N-acetylglucosamine (GlcNAc), or D-alanine (D-Ala) were simulated across a range of pH. GlcNAc adsorption is unfavorable and insensitive to pH. D-Ala adsorption is unfavorable across the range of tested pH. Phosphorylated backbone adsorption is unfavorable at low pH but favorable at high pH. Adsorbate titration and solution salt concentration were probed to establish effects of molecular charge and charge screening. Hydrogen bonding between compounds and the silica surface is a key factor for stronger adsorption. The findings of this study are important for the rational design of improved silica surfaces through chemical functionalization or through the application of optimal chemical disinfectants that discourage the initial stages of biofilm growth.</p>\",\"PeriodicalId\":9053,\"journal\":{\"name\":\"Biointerphases\",\"volume\":\"19 5\",\"pages\":\"\"},\"PeriodicalIF\":1.6000,\"publicationDate\":\"2024-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Biointerphases\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.1116/6.0003870\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"BIOPHYSICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Biointerphases","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.1116/6.0003870","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOPHYSICS","Score":null,"Total":0}
Adsorption of Staphylococcus aureus biofilm associated compounds on silica probed with molecular dynamics simulations.
Staphylococcus aureus (S. aureus) is a potentially pathogenic bacterium that commonly colonizes surfaces through the formation of biofilms. Silica glass is a common material in the built environment, especially in laboratory and medical spaces. The chemical and physical mechanisms by which S. aureus initially adheres to surfaces are unclear. In this study, the adsorption of several S. aureus biofilm associated compounds on silica is probed using molecular dynamics simulations. Model compounds containing a phosphorylated backbone, N-acetylglucosamine (GlcNAc), or D-alanine (D-Ala) were simulated across a range of pH. GlcNAc adsorption is unfavorable and insensitive to pH. D-Ala adsorption is unfavorable across the range of tested pH. Phosphorylated backbone adsorption is unfavorable at low pH but favorable at high pH. Adsorbate titration and solution salt concentration were probed to establish effects of molecular charge and charge screening. Hydrogen bonding between compounds and the silica surface is a key factor for stronger adsorption. The findings of this study are important for the rational design of improved silica surfaces through chemical functionalization or through the application of optimal chemical disinfectants that discourage the initial stages of biofilm growth.
期刊介绍:
Biointerphases emphasizes quantitative characterization of biomaterials and biological interfaces. As an interdisciplinary journal, a strong foundation of chemistry, physics, biology, engineering, theory, and/or modelling is incorporated into originated articles, reviews, and opinionated essays. In addition to regular submissions, the journal regularly features In Focus sections, targeted on specific topics and edited by experts in the field. Biointerphases is an international journal with excellence in scientific peer-review. Biointerphases is indexed in PubMed and the Science Citation Index (Clarivate Analytics). Accepted papers appear online immediately after proof processing and are uploaded to key citation sources daily. The journal is based on a mixed subscription and open-access model: Typically, authors can publish without any page charges but if the authors wish to publish open access, they can do so for a modest fee.
Topics include:
bio-surface modification
nano-bio interface
protein-surface interactions
cell-surface interactions
in vivo and in vitro systems
biofilms / biofouling
biosensors / biodiagnostics
bio on a chip
coatings
interface spectroscopy
biotribology / biorheology
molecular recognition
ambient diagnostic methods
interface modelling
adhesion phenomena.