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Hybrid Materials: Theoretical Study of the Adsorption Mechanism of Cystine on Au(110) in Aqueous Solution (Small 44/2016)
Author(s) -
Monti Susanna,
Carravetta Vincenzo,
Ågren Hans
Publication year - 2016
Publication title -
small
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.785
H-Index - 236
eISSN - 1613-6829
pISSN - 1613-6810
DOI - 10.1002/smll.201670228
Subject(s) - physisorption , chemisorption , reaxff , adsorption , cystine , disulfide bond , molecule , aqueous solution , cysteine , aqueous medium , chemistry , molecular dynamics , chemical engineering , chemical physics , materials science , nanotechnology , computational chemistry , organic chemistry , hydrogen bond , enzyme , biochemistry , engineering
On page 6134, S. Monti and co‐workers present classical reactive (ReaxFF) molecular dynamics simulations of the adsorption of cysteine on gold supports. The cover image represents a gold vehicle functionalized with cysteine molecules moving in the blood stream towards its target cells. All the steps of the mechanism, namely physisorption, disulfide bond breaking, chemisorption, formation of staples, and reformation of the disulfide bridge in a crowded environment are identified and characterized in detail.