Multi-level molecular modelling for plasma medicine
| Autor: | Christof C. W. Verlackt, Jonas Van der Paal, Maksudbek Yusupov, Erik C. Neyts, Annemie Bogaerts, Balu Kamaraj, Narjes Khosravian |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
chemistry.chemical_classification
010304 chemical physics Acoustics and Ultrasonics Biomolecule Scale (chemistry) Physics Nanotechnology 010402 general chemistry Condensed Matter Physics 01 natural sciences Atomic units Molecular mechanics 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Molecular dynamics Chemistry Tight binding Molecular modelling chemistry 0103 physical sciences Density functional theory Biological system |
| Zdroj: | Journal of physics: D: applied physics |
| ISSN: | 0022-3727 |
| Popis: | 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 plasma-biomolecule interactions. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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