| Full text | |
| Author(s): |
da Silva, Aderson Miranda
[1]
;
Mocellin, Alexandra
[1]
;
Monti, Susanna
[2, 3]
;
Li, Cui
[2, 4]
;
Marinho, Ricardo R. T.
[5]
;
Medina, Aline
[5]
;
Agren, Hans
[2]
;
Carravetta, Vincenzo
[4]
;
de Brito, Arnaldo Naves
[6]
Total Authors: 9
|
| Affiliation: | [1] Univ Brasilia, Inst Phys, BR-70910970 Brasilia, DF - Brazil
[2] KTH Royal Inst Technol, Sch Biotechnol, Theoret Chem & Biol, SE-10044 Stockholm - Sweden
[3] Inst Chem Organometall Cpds, CNR ICCOM, I-56124 Pisa - Italy
[4] Inst Chem & Phys Proc, CNR IPCF, I-56124 Pisa - Italy
[5] Univ Fed Bahia, Inst Phys, BR-40210340 Salvador, BA - Brazil
[6] Univ Campinas Unicamp, Inst Phys Gleb Wataghin, BR-13083859 Sao Paulo - Brazil
Total Affiliations: 6
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry Letters; v. 6, n. 5, p. 807-811, MAR 5 2015. |
| Web of Science Citations: | 11 |
| Abstract | |
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. (AU) | |
| FAPESP's process: | 03/10882-9 - Development of new materials and catalytic processes from knowledge of atomic level geometrical and electronic structures gotten by using a beam line with high intensity and resolution |
| Grantee: | George Gershon Kleiman |
| Support Opportunities: | Research Projects - Thematic Grants |