Coarse Grained Molecular Dynamic Simulations of the interaction a Carbon Nanotube with a Bilayer Membrane
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Coarse Grained Molecular Dynamic Simulations of the interaction a Carbon Nanotube with a Bilayer Membrane Rangeen Salih and Clarence C. Matthai School of Physics and Astronomy, Cardiff University, Cardiff, UK
ABSTRACT In coarse grained molecular dynamics (CGMD) simulations, small groups of atoms are treated as single particles (beads) and the forces between these particles are derived from the interatomic forces. The effect of this is to severely reduce the number of particles in a simulation, thereby allowing for the consideration of a larger number of atoms. It has also proven to be a valuable tool in probing time and length scales of systems beyond that used in all-atom molecular dynamics (AAMD) simulations. The down side of this is that the inter-particle interactions are less accurate. However, if these coarse grained particles are chosen carefully, such simulations can provide much useful information. There are different levels of how the coarse grains are constructed. For example, CG systems have been developed using tens or hundreds of atoms per CG bead in some studies of amino acids in biological science. By contrast, for other systems, a single CG bead is used to replace just two or three atoms. In this paper, the interaction of a carbon nanotube (CNT) with a lipid bilayer membrane is studied using both coarse grained and atomistic MD in an effort to understand the usefulness of the CGMD method for such simulations. Our preliminary studies of the interaction of a CNT with a lipid bilayer points indicates that such nano-tubes inserted into a membrane could be stable. This means that it could be used as an agent in the delivery of drugs. It would be good if these simulations could be repeated using AAMD simulations to confirm the validity of these results. INTRODUCTION In recent years there has been much interest in developing drug delivery systems which are both specific in design and localised in delivery. Nanoparticles of various types have been touted as the appropriate agency for such systems. This has resulted in suggestions that CNTs could act as the agency for such applications. In order for this to be successful, it is important to understand the interactions between CNT and the bilipid membrane layers surrounding the biological cell. The penetration of a CNT into biomolecular cells such as a lipid membrane have also been confirmed experimentally, although the mechanism of how they pass through cells still is not well understood [1]. Membrane bilayers can be supported by CNTs in order to increase its structural stability to make for a mechanically strong surface. Carbon nanotubes can penetrate inside mammalian cells without any external help or can be inserted manually into a lipid membrane. Nevertheless, intercalcated carbon nanotubes on a lipid membrane are not yet realizable. Because of this, the interaction between CNT and lipid membranes is a growing area of interest. The complex structure of lipid membranes and its fluidity makes experiments at a molecular or cellular level intensely challeng
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