A new hybrid model to simulate interaction between DNA and carbon nanostructure

O. E. Glukhova; G. V. Savostyanov; M. M. Slepchenkov; A. A. Zyktin

doi:10.1117/12.2256812

21 February 2017 A new hybrid model to simulate interaction between DNA and carbon nanostructure

O. E. Glukhova, G. V. Savostyanov, M. M. Slepchenkov, A. A. Zyktin

Proceedings Volume 10079, Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications IX; 1007911 (2017) https://doi.org/10.1117/12.2256812
Event: SPIE BiOS, 2017, San Francisco, California, United States

Abstract

A new hybrid mathematical model allowing us to investigate the interaction between the components of the DNA + carbon nanostructure molecular complex on the atomic and molecular levels are developed. Within the developed model we proposed to describe the carbon nanostructures by means of the methods and approaches of atomistic modeling, and to describe the DNA molecule using the methods and approaches of coarse-grained modeling. A coarse-grained structure of DNA is built based on 3-Site-Per-Nucleotide model. The proposed hybrid model has been implemented in the original software complex for molecular modeling KVAZAR using modern IT-solutions. The novelty of the model is concluded to a finding the weight coefficients for the interaction of large particles, simulating DNA, and conventional particle, simulating carbon nanostructure, and also for the intermolecular interactions. On the basis of established regularities for interaction between DNA and carbon nanostructures we will develop the model of the sensor device.

Citation Download Citation

O. E. Glukhova, G. V. Savostyanov, M. M. Slepchenkov, and A. A. Zyktin "A new hybrid model to simulate interaction between DNA and carbon nanostructure", Proc. SPIE 10079, Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications IX, 1007911 (21 February 2017); https://doi.org/10.1117/12.2256812

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