Abstract: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: T… Show more
“…We have previously reported experimental and computational studies on the association of water-soluble saxitoxin and tetrodotoxin analogues with pristine graphene and graphene oxide [15,16]. An applicable retention time prediction model must not only be predictive but also be able to predict analytes in the correct order.…”
This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).
“…We have previously reported experimental and computational studies on the association of water-soluble saxitoxin and tetrodotoxin analogues with pristine graphene and graphene oxide [15,16]. An applicable retention time prediction model must not only be predictive but also be able to predict analytes in the correct order.…”
This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/).
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