Ändra sökning
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Theoretical Simulations of Structure and X-ray Photoelectron Spectra of Glycine and Diglycine Adsorbed on Cu(110)
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-1763-9383
2013 (Engelska)Ingår i: Langmuir, ISSN 0743-7463, E-ISSN 1520-5827, Vol. 29, nr 32, s. 10194-10204Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2013. Vol. 29, nr 32, s. 10194-10204
Nyckelord [en]
Chemical shift analysis, Core photoelectron chemical shifts, Fully compatible, Intermolecular interactions, Molecular dynamics simulations, Structural information, Theoretical simulation, X ray photoelectron spectra
Nationell ämneskategori
Teknik och teknologier
Identifikatorer
URN: urn:nbn:se:kth:diva-128478DOI: 10.1021/la401746dISI: 000323193100030Scopus ID: 2-s2.0-84881559507OAI: oai:DiVA.org:kth-128478DiVA, id: diva2:647877
Anmärkning

QC 20130912

Tillgänglig från: 2013-09-12 Skapad: 2013-09-12 Senast uppdaterad: 2017-12-06Bibliografiskt granskad

Open Access i DiVA

Fulltext saknas i DiVA

Övriga länkar

Förlagets fulltextScopus

Personposter BETA

Ågren, Hans

Sök vidare i DiVA

Av författaren/redaktören
Ågren, Hans
Av organisationen
Teoretisk kemi och biologi
I samma tidskrift
Langmuir
Teknik och teknologier

Sök vidare utanför DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetricpoäng

doi
urn-nbn
Totalt: 107 träffar
RefereraExporteraLänk till posten
Permanent länk

Direktlänk
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annat format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annat språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf