Hydration energy of Adenine, Guanine, Cytosine and Thymine : Monte Carlo simulation

Abstract

The hydration of biomolecules is vitally important in molecular biology, so in this paper the<br />solvation energy and radial distribution function of DNA bases have been calculated by the<br />Monte Carlo simulation.The geometries of isolated Adenine, Guanine, Cytosine, and Thymine<br />have been optimized using 6-31+G(d,p) basis function sets. These geometries then will be used in<br />the Monte Carlo calculation of the DNA bases in water.We have used TIP3 model for water and<br />OPLS for nucleic acid bases. The computed solvation energy have Good agreement with the other<br />computational data Radial distribution function of O and N atoms of Adenine, Guanine, Cytosine,<br />and Thymine which have been computed and the results have been compared with other available<br />data observed for these molecules. The Monte Carlo simulation also has been performed by the<br />CHARMM39, 40 program in the same conditions and the results of two procedures have been<br />compared.