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Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2016 (English)In: Small, ISSN 1613-6810, E-ISSN 1613-6829, Vol. 12, no 44, p. 6134-6143Article in journal (Refereed) Published
Abstract [en]

The adsorption and dynamics of cystine, which is the oxidized dimer of cysteine where the monomers are connected through a disulfide bond, on the Au(110) surface, in water solution, is characterized by means of classical molecular dynamics simulations based on a recently developed reactive force field (ReaxFF). The adopted computational procedure and the force field description are able to give a complete and reliable picture, in line with experiments, of the molecule behavior in solution and in close contact with the metal support. Many different aspects, which have never been explored computationally at this level of theory, are disclosed, namely, physisorption, chemisorption, disulfide bridge breaking/creation, and formation of staples. It is demonstrated that all these events are connected with the specific orientation and location of cystine on the substrate. Simulations in pure water reveal that the disulfide bridge is stable, whereas dissociation is observed on gold. This is favored at low coverage, whereas at high coverage both intact and dissociated forms can be observed depending on local arrangements. The computed photoemission spectra at different K-edges for the predicted adsorbate structures satisfactorily agree with the experimental measurements extracted from literature.

Place, publisher, year, edition, pages
Wiley-VCH Verlagsgesellschaft, 2016. Vol. 12, no 44, p. 6134-6143
Keywords [en]
biocompatibility, gold nanoparticle stabilization, hybrid materials, peptide–metal binding
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198482DOI: 10.1002/smll.201602275ISI: 000389407000009Scopus ID: 2-s2.0-84989221395OAI: oai:DiVA.org:kth-198482DiVA, id: diva2:1056709
Note

QC 20161216

Available from: 2016-12-15 Created: 2016-12-15 Last updated: 2017-11-29Bibliographically approved
In thesis
1. Molecular Dynamics Studies of the Adsorption of Biomolecular Systems on Metal and Metal Oxide Surfaces
Open this publication in new window or tab >>Molecular Dynamics Studies of the Adsorption of Biomolecular Systems on Metal and Metal Oxide Surfaces
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2016. p. 74
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:19
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-198489 (URN)978-91-7729-180-0 (ISBN)
Public defence
2016-12-16, FP41, Roslagstullsbacken 33, Stockholm, 09:15 (English)
Opponent
Supervisors
Note

QC 20161220

Available from: 2016-12-20 Created: 2016-12-15 Last updated: 2016-12-21Bibliographically approved

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