Computational Insights into the Adsorption of Ligands on Gold Nanosurfaces

We study the adsorption process of model peptides, nucleobases, and selected standard ligands on gold through the development of a computational protocol based on fully atomistic classical molecular dynamics (MD) simulations combined with umbrella sampling techniques. The specific features of the in...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2023-12, Vol.127 (48), p.10282-10294
Hauptverfasser:	Sodomaco, Sveva, Gómez, Sara, Giovannini, Tommaso, Cappelli, Chiara
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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