Change search
ReferencesLink to record
Permanent link

Direct link
Surface-Altered Protonation Studied by Photoelectron Spectroscopy and Reactive Dynamics Simulations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
Show others and affiliations
2015 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 6, no 5, 807-811 p.Article in journal (Refereed) Published
Abstract [en]

The extent to which functional groups are protonated at aqueous interfaces as compared to bulk is deemed essential to several areas in chemistry and biology. The origin of such changes has been the source of intense debate. We use X-ray photoelectron spectroscopy and all-atom reactive molecular dynamics simulations as two independent methods to probe, at the molecular scale, both bulk and surface distributions of protonated species of cysteine in an aqueous solution. We show that the distribution of the cysteine species at the surface is quite different from that in the bulk. We argue that this finding, however, cannot be simply related to a change in the extent of proton sharing between the two conjugate acid/base pairs that may occur between these two regions. The present theoretical simulations identify species at the surface that are not present in the bulk.

Place, publisher, year, edition, pages
2015. Vol. 6, no 5, 807-811 p.
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-163975DOI: 10.1021/acs.jpclett.5b00131ISI: 000350843400009OAI: diva2:809864

QC 20150505

Available from: 2015-05-05 Created: 2015-04-13 Last updated: 2015-05-05Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

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

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: 21 hits
ReferencesLink to record
Permanent link

Direct link