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

摘要

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.