Change search
ReferencesLink to record
Permanent link

Direct link
Simulation of Gold Functionalization with Cysteine by Reactive Molecular Dynamics
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: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 7, no 2, 272-276 p.Article in journal (Refereed) Published
Abstract [en]

The anchoring mechanism of cysteine to gold in water solution is characterized in detail by means of a combination of quantum chemistry (QC) and reactive classical molecular dynamics (RC-MD) calculations. A possible adsorption-reaction route is proposed, through RC-MD simulations based on a modified version of the protein reactive force field (ReaxFF), in which gold-protein interactions have been included after accurate parametrization at the QC level. The computational results confirm recent experimental findings regarding the mechanism as a two-step binding, namely, a slow physisorption followed by a fast chemisorption. The reaction barriers are estimated through the nudged elastic band approach and checked by QC calculations. Surface reconstructions, induced by the strong adsorption of the molecule, are identified, and their role, as further adsorbate stabilizers, is properly disclosed. The satisfactory agreement with QC data and experiments confirm the reliability of the simulations and the unique opportunity they provide to follow locally molecule adsorption on selected materials.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2016. Vol. 7, no 2, 272-276 p.
Keyword [en]
Adsorption, Amino acids, Gold, Molecules, Proteins, Quantum chemistry, Reaction kinetics, Adsorption reaction, Anchoring mechanism, Computational results, Molecule adsorptions, Nudged elastic band, Reactive classical molecular dynamics, Reactive force field, Reactive molecular dynamics
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-198477DOI: 10.1021/acs.jpclett.5b02769ISI: 000368652700010PubMedID: 26731127ScopusID: 2-s2.0-84955501883OAI: oai:DiVA.org:kth-198477DiVA: diva2:1056700
Note

QC 20161216

Available from: 2016-12-15 Created: 2016-12-15 Last updated: 2016-12-16Bibliographically 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. 74 p.
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

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Monti, SusannaÅgren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
Journal of Physical Chemistry Letters
Physical Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 10 hits
ReferencesLink to record
Permanent link

Direct link