Аннотация:Perspectives of carbon nanotubes in application to their interactions with biologically important molecules necessitate use of a wide range of methods, including molecular modeling and molecular dynamics (MD). Usage of all-atom representation makes molecular dynamics simulation of realistic big systems time-consuming and gives no hope for thermodynamic equilibrium in the end. That is why development of such methods and protocols of molecular dynamics that enable calculation of values comparable to experimental ones for reasonable time is of current importance. In this respect, a relatively new approach is a variant of steered molecular dynamics (SMD) which stimulates molecular processes along certain degrees of freedom. In this paper, the MD approach employing an all-atom force field and special procedures was used to model and design carbon nanotube-based nanocontainers for adsorption of biocompounds and delivery through lipid membrane. Carbon nanotubes revealed a potential for absorption of rather small molecules such as polypeptides and cholesterol. Incorporation of the peptide was found to be a spontaneous process and considered as a model self-assembly of a nanodevice, further referred to as a nanosyringe. A nanosyringe based on a capped nanotube with a nanoagent capable of ejection of an active molecule out of the nanotube was modelled in various media including a lipid membrane. A set of swelling model spheres emulated the releasing compound (it is supposed that some external signal such as light is needed for the activation of release). For this purpose a modified variant of SMD was developed. In principle, styling the nanotube (by adding functional groups or ligands) one may achieve the selectivity of the nanotube's landing area on the cellular membrane and implement it in drug delivery systems construction.
