Molecular dynamics studies on the interaction and encapsulation processes of the nucleotide and peptide chains inside of a carbon nanotube matrix with inclusion of gold nanoparticles

3rd International Conference on Small Angle Neutron Scattering dedicated to the 80 anniversary of Yu.M. Ostanevich

Kholmurodov, Kholmirzo^1,2,3 ; Dushanov, Eric^1 ; Khusenov, Mirzoaziz^3 ; Rahmonov, Khaiyom^3,4 ; Zelenyak, Tatyana^2 ; Doroshkevich, Alexander^1 ; Majumder, Subrata^5

Joint Institute for Nuclear Research, Moscow Region, Dubna

141980, Russia^1

Dubna State University, Moscow Region, Dubna

141980, Russia^2

S.U. Umarov Physical-Technical Institute, Academy of Sciences, Tajikistan^3

Moscow State University MEPhI, Moscow

115409, Russia^4

National Institute of Technology, N.I.T., Patna

800 005, India^5

关键词: Biotechnological applications;    Dynamical behaviors;    Encapsulation process;    Interaction process;    Metallic nanoparticles;    Molecular dynamics simulations;    Molecular systems;    Single nucleotides;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/848/1/012012/pdf
DOI  :  10.1088/1742-6596/848/1/012012

来源: IOP

【 摘 要 】

Studying of molecular systems as single nucleotides, nucleotide and peptide chains, RNA and DNA interacting with metallic nanoparticles within a carbon nanotube matrix represents a great interest in modern research. In this respect it is worth mentioning the development of the electronics diagnostic apparatus, the biochemical and biotechnological application tools (nanorobotic design, facilities of drug delivery in a living cell), so on. In the present work using molecular dynamics (MD) simulation method the interaction process of small nucleotide chains (NCs) and elongated peptide chains with different sets of metallic nanoparticles (NPs) on a matrix from carbon nanotube (CNT) were simulated to study their mechanisms of encapsulation and folding processes. We have performed a series of the MD calculations with different NC,peptides-NP-CNT models that were aimed on the investigation of the peculiarities of NC,peptide-NP interactions, the formation of bonds and structures in the system, as well as the dynamical behavior in an environment confined by the CNT matrix.