SIMS;
ReaxFF;
Gas cluster ion beams;
Protein desorption;
Nanofabrication;
Molecular dynamics;
Biofilm;
Protein denaturation;
Protein reactions;
FORCE-FIELD;
SURFACE MODIFICATION;
PROTEIN ADSORPTION;
SPUTTERING YIELDS;
ION-BEAM;
REAXFF;
INTACT;
MODEL;
FILMS;
SIMS;
D O I:
10.1016/j.apsusc.2023.157487
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
Using large gas cluster ion beams (Ar1000-5000 biomolecules (e.g. lysozymes, 14 kDa) for nanofabrication or mass spectrometry. Depending on the cluster and target characteristics, the collision may induce fragmentation and/or denaturation of the proteins. To clarify the Ar cluster-induced desorption mechanisms of proteins, molecular dynamics (MD) simulations were performed using reactive force fields (ReaxFF). First, lysozymes were adsorbed and relaxed on a gold surface with a (543) orientation and then bombarded by Ar clusters at 45 degrees angle. The simulations consider different cluster sizes (from 1000 to 5000 atoms) and kinetic energies (from 1 to 10 eV/atom), investigating how these parameters affect desorption, and the concomitant chemical reactions and/or protein unfolding events. Three different surfaces were modelled: one single lysozyme adsorbed on gold, a lysozyme monolayer and a bilayer. The simulations show a correlation between the lysozyme fragmentation and the cluster energy per atom (E/n) but also an additional effect of the cluster size for a given E/n. The structure of the organic target influences the emission, which becomes softer when the amount of organic material increases. In the lysozyme bilayer, non-covalent aggregates were desorbed with relatively limited protein denaturation.
机构:
Michigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Aktulga, Hasan Metin
Knight, Chris
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h-index: 0
机构:
Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Knight, Chris
Coffman, Paul
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h-index: 0
机构:
Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Coffman, Paul
O'Hearn, Kurt A.
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h-index: 0
机构:
Michigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
O'Hearn, Kurt A.
Shan, Tzu-Ray
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机构:
Sandia Natl Labs, Multiscale Sci Dept, Livermore, CA USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Shan, Tzu-Ray
Jiang, Wei
论文数: 0引用数: 0
h-index: 0
机构:
Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
机构:
Michigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Aktulga, Hasan Metin
Knight, Chris
论文数: 0引用数: 0
h-index: 0
机构:
Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Knight, Chris
Coffman, Paul
论文数: 0引用数: 0
h-index: 0
机构:
Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Coffman, Paul
O'Hearn, Kurt A.
论文数: 0引用数: 0
h-index: 0
机构:
Michigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
O'Hearn, Kurt A.
Shan, Tzu-Ray
论文数: 0引用数: 0
h-index: 0
机构:
Sandia Natl Labs, Multiscale Sci Dept, Livermore, CA USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA
Shan, Tzu-Ray
Jiang, Wei
论文数: 0引用数: 0
h-index: 0
机构:
Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USAMichigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA