Molecular Dynamics Simulations of Bio-Nano Systems with MBN Explorer

We present results of molecular dynamics simulations performed using a multi-purpose computer code MBN Explorer. In particular we consider the process of laser induced acoustic desorption of lysine amino acids from the surface of a nickel foil. We analyze the rate of lysine desorption from the nicke...

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Bibliographic Details
Main Authors: Yakubovich, A.V., Solov’yov, I.A., Solov’yov, A.V.
Format: Conference Proceeding
Language:English
Subjects:
Biomolecular simulation
Molecular dynamics
Multi scale approach
Nanostructures simulation
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Summary:We present results of molecular dynamics simulations performed using a multi-purpose computer code MBN Explorer. In particular we consider the process of laser induced acoustic desorption of lysine amino acids from the surface of a nickel foil. We analyze the rate of lysine desorption from the nickel foil at different foil accelerations and suggest a simple theoretical model to describe the observed results. We note that despite the universality, the computational efficiency of MBN Explorer is comparable (and in some cases even higher) than the computational efficiency of other software packages, making MBN Explorer a possible alternative to the available codes.
ISSN:1875-3892
1875-3892
DOI:10.1016/j.phpro.2012.12.013