ИСТИНА

Single-walled carbon nanotubes (SWCNT) demonstrate outstanding durability and elasticity, very special electrophysical properties; their internal cavity may serve as a nanocontainer for drugs, that is the reason for SWCNT being considered as a component of new materials contacting with biological media. Biocompatibility of SWCNT may be enhanced by their surface modification with biopolymers such as chitosan but the structure of SWCNT-chitosan is not sufficiently studied. It is of great importance to study SWCNT interactions with biological media when considering them as components of biocompatible materials – most particularly – with blood serum containing albumin as a major component. Composition of SWCNT-biopolymer complexes has been estimated by us recently with tritium probe method. [3H]bovine serum albumin and [3H]chitosan were obtained with tritium thermal activation technique but interactions in system SWCNT-biopolymer can be hardly detailed with tritium probe only. Calculations were performed with GROMACS software with bovine serum albumin (PDB: 4F5S) as a model protein, polysaccharide chitosan (Mw = 8.8 kDa) in protonated form, fluorinated SWCNT (F content 6at.%). Simulation time for each system was 100 ns, preliminary and primary calculations were performed with various thermostat algorithms. Tritium probe method allowed determination of biopolymers quantity on SWCNT surface. The simulations allowed confirmation of mostly hydrophobic interactions and formation of hydrogen bonds during non-covalent interaction between biopolymers and SWCNT. The conformation of biopolymers on SWCNT surface was established. The research is carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University. This work was supported by State Assignments of Vernadsky Institute of Geochemistry and Analytical Chemistry of Russian Academу of Sciences.