Regular Article

Investigation of DNA denaturation in Peyrard-Bishop-Dauxois model by molecular dynamics method

IMPB RAS, 1, Professor Vitkevich St., 142290 Pushchino, Moscow Region, Russia

^a e-mail: ilya_lihachev@mail.ru

Received: 18 December 2018
Received in final form: 15 April 2019
Published online: 13 November 2019

Abstract

The phase transition of (PolyA/PolyT)₁₀₀ duplex into the denaturated state is studied in the Peyrard-Bishop-Dauxois model by the method of direct molecular-dynamical modeling. The temperature dependencies of the total energy and heat capacity of the duplex are calculated. The convergence of the dependence of heat capacity on the number of realizations is shown. The approach applied can be used to calculate the statistical properties of the duplexes of any length and nucleotide composition.