Title
Multi-level molecular modelling for plasma medicine Multi-level molecular modelling for plasma medicine
Author
Faculty/Department
Faculty of Sciences. Chemistry
Faculty of Sciences. Physics
Publication type
article
Publication
London ,
Subject
Physics
Chemistry
Source (journal)
Journal of physics: D: applied physics. - London
Volume/pages
49(2016) :5 , p. 1-19
ISSN
0022-3727
Article Reference
054002
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Modelling at the molecular or atomic scale can be very useful for obtaining a better insight in plasma medicine. This paper gives an overview of different atomic/molecular scale modelling approaches that can be used to study the direct interaction of plasma species with biomolecules or the consequences of these interactions for the biomolecules on a somewhat longer time-scale. These approaches include density functional theory (DFT), density functional based tight binding (DFTB), classical reactive and non-reactive molecular dynamics (MD) and united-atom or coarse-grained MD, as well as hybrid quantum mechanics/molecular mechanics (QM/MM) methods. Specific examples will be given for three important types of biomolecules, present in human cells, i.e. proteins, DNA and phospholipids found in the cell membrane. The results show that each of these modelling approaches has its specific strengths and limitations, and is particularly useful for certain applications. A multi-level approach is therefore most suitable for obtaining a global picture of the plasmabiomolecule interactions.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/dcb791/129798.pdf
E-info
https://repository.uantwerpen.be/docman/iruaauth/598fc5/129798.pdf
Handle