The Molecular Dynamics Simulation of Peptides on Gold Nano-surfaces.

Roccatano, Danilo (2020) The Molecular Dynamics Simulation of Peptides on Gold Nano-surfaces. In: Nanoparticles in Biology and Medicine. Springer Science+Business Media, LLC, pp. 177-197. ISBN 978-1-0716-0318-5

Full content URL: https://doi.org/10.1007/978-1-0716-0319-2_14

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The Molecular Dynamics Simulation of Peptides on Gold Nano-surfaces
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Abstract

This chapter contributes a short tutorial on the preparation of molecular dynamics (MD) simulations for a peptide in solution at the interface of an uncoated gold nanosurface. Specifically, the step-by-step procedure will give guidance to set up the simulation of a 16 amino acid long antimicrobial peptide on a gold layer using the program Gromacs for MD simulations.

Keywords:atomistic simulations, gold nanosurfaces, force field, Antimicrobial peptide
Subjects:F Physical Sciences > F170 Physical Chemistry
F Physical Sciences > F320 Chemical Physics
Divisions:College of Science > School of Mathematics and Physics
ID Code:42298
Deposited On:11 Sep 2020 08:40

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