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dc.contributor.authorCheung, David L.
dc.contributor.authorLau, King Hang Aaron
dc.date.accessioned2018-08-28T14:39:00Z
dc.date.issued2018-08-24
dc.identifier.citationCheung, David L., & Lau, King Hang Aaron. (2018). Atomistic Study of Zwitterionic Peptoid Antifouling Brushes. Langmuir. doi: 10.1021/acs.langmuir.8b01939en_IE
dc.identifier.isbn10.1021/acs.langmuir.8b01939
dc.identifier.issn1520-5827
dc.identifier.urihttp://hdl.handle.net/10379/10012
dc.description.abstractUsing molecular dynamics (MD) simulations, we study the molecular behavior and hydration properties of a set of zwitterionic peptoid brushes, grafted on a rutile surface, that has been previously reported to exhibit excellent resistance against protein adsorption and cell attachment. Peptoids are novel poly(N-substituted glycine) peptide mimics with sidechains attached to amide nitrogens. They constitute a unique model polymer system because hundreds of sidechains have been demonstrated, and the exact chain length and sequence order of the residues/monomers may be specified in experiments. In this report, we vary the brush grafting density as well as the sidechain/polymer molecular volume. We include in our study polysarcosine as an uncharged comparison with a small polymer chain cross-section. Sarcosine is the simplest peptoid residue with only a nominally hydrophobic methyl group as sidechain but is also reported to exhibit high antifouling performance. Overall, we show in detail how molecular volume and hydration effects are intertwined in a zwitterionic polymer brush. For example, the zwitterionic design significantly promotes extended chain conformations and could actually lower the overall electrostatic potential. Some properties promoted by the balanced charges, such as chain flexibility and hydration, increase more prominently at low to intermediate chain densities. These and other observations should provide insight on the molecular behavior of peptoids and inform the design of zwitterionic antifouling polymer brushes.en_IE
dc.description.sponsorshipWe wish to acknowledge the SFI/HEA Irish Centre for High-End Computing (ICHEC) for the provision of computational facilities and support. KHAL also acknowledges support by EPSRC UK (grant EP/P026265/1). Coordinates for the rutile slab were provided by Dr. Natalia Martsinovich (University of Sheffield). The research data associated with this paper will become available at the following link: http://dx.doi.org/10.15129/f77d8e17-9832-4263-bc52- 400d0a41f72f.en_IE
dc.formatapplication/pdfen_IE
dc.language.isoenen_IE
dc.publisherAmerican Chemical Societyen_IE
dc.relation.ispartofLangmuiren
dc.subjectPolymer brushen_IE
dc.subjectPolysarcosineen_IE
dc.subjectSarcosineen_IE
dc.subjectNmeen_IE
dc.subjectBiointerfaceen_IE
dc.subjectDOPAen_IE
dc.subjectSurface graftingen_IE
dc.subjectProtein adsorptionen_IE
dc.subjectPeptidomimeticen_IE
dc.subjectConformationen_IE
dc.subjectMolecular dynamicsen_IE
dc.subjectComputational chemistryen_IE
dc.titleAtomistic study of zwitterionic peptoid antifouling brushesen_IE
dc.typeArticleen_IE
dc.date.updated2018-08-27T07:24:55Z
dc.local.publishedsourcehttps;//dx.doi.org/10.1021/acs.langmuir.8b01939en_IE
dc.description.peer-reviewedpeer-reviewed
dc.contributor.funderEngineering and Physical Sciences Research Councilen_IE
dc.description.embargo2019-08-24
dc.internal.rssid14851487
dc.local.contactDavid Cheung, School Of Chemistry, Nuig. Email: david.cheung@nuigalway.ie
dc.local.copyrightcheckedYes
dc.local.versionACCEPTED
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