Molecular Dynamics of Mutated DNA Structures and the Effect on Surrounding Water Molecules

Authors

Christina Bhawanidin, CUNY New York City College of TechnologyFollow
Ashley Santos, CUNY New York City College of TechnologyFollow
Ivan Melo, CUNY New York City College of TechnologyFollow

Document Type

Article

Publication Date

Spring 2020

Abstract

The process of repairing damaged bases in DNA molecules plays an important role in maintaining the information stored in DNA. We believe that there are two factors may facilitate the recognition of a mutation. The first is the structural changes in the DNA, the second is the changes in the thermodynamic properties of the water surrounding the DNA. Here we investigated the effects of a Uracil‐Guanine mispair on the structure of the DNA as well as its effect on the static and dynamic properties of the surrounding water molecules. We performed molecular dynamic simulations of the mutated and non mutated DNA molecules using Python and VMD. We also calculated the structure parameters, distribution and dynamics of the water molecules near the DNA structures.