RT Book,_Section
T1 Computational model of adsorption for paralytic shellfish poisoning toxins (PSTs) on graphene surface
A1 Rey López, Verónica
A1 Botana López, Ana María
A1 Álvarez, Mercedes
A1 Antelo Queijo, Álvaro
A1 Botana López, Luis Miguel
K1 Paralytic shellfish poisoning toxins
K1 Saxitoxin
K1 Graphene
K1 Hypercarb
AB Paralytic Shellfish Toxins (PSTs) are polar analytes, most of them with positive charges resulting in a charge-induced dipole at the graphene surface when they approach to it. Graphene is a novel material with great potentials to be used as sorbent due to its ultrahigh surface area. Herein, we perform the simulation about the retention mechanism of PSTs on the graphene through Merck Molecular Force Field (MMFF94) minimizations. The overall retention on graphene is a combination of two mechanisms:- Adsorption: The strength of analyte interactions with graphene is largely dependent on the molecular area in contact with the graphene surface, and also on the type and positioning of the functional groups in relation to the graphene surface at the points of contact.- Charge induced interactions of a polar analyte with the polarizable surface of graphene: when the polar group with apermanent dipole approaches the surface, an induced dipole is formed, increasing the attraction between the analyte and graphene surface.Computational results were compared with those obtained after elution using a HPLC-Hypercarb column: they showed a good correlation pattern where it was seen that the theoretical model exhibited the potential of graphene as an excellent sorbent material for saxitoxin and analogues
PB MDPI
SN 978-3-03842-192-4
YR 2016
FD 2016
LK http://hdl.handle.net/10347/25695
UL http://hdl.handle.net/10347/25695
LA eng
NO Antelo, Á., Rey, V., Álvarez, M., Botana, A.M. & Botana, L.M. (2016). Computational model of adsorption for paralytic shellfish poisoning toxins (PSTs) on graphene surface. In J.A. Seijas, M.P. Vázquez Tato & S.K. Lin. (Ed.), Proceedings ECSOC-20: The 20Th International Electronic Conference On Synthetic Organic Chemistry: November 1-30, 2016. MDPI. doi: 10.3390/ecsoc-20-e006
NO The 20th International Electronic Conference on Synthetic Organic Chemistry session Computational Chemistry
DS Minerva
RD 23 abr 2026