Change search
ReferencesLink to record
Permanent link

Direct link
Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and Diglycine Adsorbed on Cu(110)
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2013 (English)In: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 29, no 32, 10194-10204 p.Article in journal (Refereed) Published
Abstract [en]

The study of adsorption of glycine and glycylglycine (or diglycine) on a copper surface is an important step for the comprehension of mechanisms that determine the stability of biological functionalizers on metal substrates. These two molecules can be considered as prototypes and essential models to investigate, theoretically and experimentally, the adaptability of flexible short peptide chains to a definite interface. In this work, we have improved and updated earlier molecular dynamics simulations by including reactivity of the various species and the comparison of ab initio calculated C, N, and O core photoelectron chemical shifts with the ones found in previous studies. New diglycine-copper bonding is predicted, and the results of the chemical shift analysis are, in all cases, fully compatible with structural information obtained through experimental measurements. Moreover, we have found that the process of proton transfer, which is fundamental in the dynamics of amino acids and peptides, occurs mainly by intermolecular interaction between the first and second layer of the adsorbate.

Place, publisher, year, edition, pages
2013. Vol. 29, no 32, 10194-10204 p.
Keyword [en]
Chemical shift analysis, Core photoelectron chemical shifts, Fully compatible, Intermolecular interactions, Molecular dynamics simulations, Structural information, Theoretical simulation, X ray photoelectron spectra
National Category
Engineering and Technology
URN: urn:nbn:se:kth:diva-128478DOI: 10.1021/la401746dISI: 000323193100030ScopusID: 2-s2.0-84881559507OAI: diva2:647877

QC 20130912

Available from: 2013-09-12 Created: 2013-09-12 Last updated: 2013-09-12Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Ågren, Hans
By organisation
Theoretical Chemistry and Biology
In the same journal
Engineering and Technology

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 35 hits
ReferencesLink to record
Permanent link

Direct link