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Type: Artigo de periódico
Title: Surface-altered Protonation Studied By Photoelectron Spectroscopy And Reactive Dynamics Simulations
Author: da Silva
Aderson Miranda; Mocellin
Alexandra; Monti
Susanna; Li
Cui; Marinho
Ricardo R. T.; Medina
Aline; Agren
Hans; Carravetta
Vincenzo; de Brito
Arnaldo Naves
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.
Subject: Free-energy Calculation
Trimethylamine Protonation
Rights: fechado
Identifier DOI: 10.1021/acs.jpclett.5b00131
Date Issue: 2015
Appears in Collections:Unicamp - Artigos e Outros Documentos

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