Classical molecular dynamics simulations based on a reactive force field (Reaxff), parametrized on quantum mechanics and dynamics calculations to describe accurately the interactions of the molecule with gold, are used to explore and characterize in detail the adsorption of cysteine on different types of gold supports in water solution. Various binding modes of the molecules are identified and possible adsorption reaction routes are proposed.
Simulation of physisorption and chemisorption of cysteine on gold substrates in water solutions: classical molecular dynamics based on a reactive force field (ReaxFF)
Monti Susanna;Carravetta Vincenzo;
2016
Abstract
Classical molecular dynamics simulations based on a reactive force field (Reaxff), parametrized on quantum mechanics and dynamics calculations to describe accurately the interactions of the molecule with gold, are used to explore and characterize in detail the adsorption of cysteine on different types of gold supports in water solution. Various binding modes of the molecules are identified and possible adsorption reaction routes are proposed.File in questo prodotto:
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