Understanding the Origin of Mutations using Ab Initio Molecular Dynamics
Abstract
Proton transfer within DNA base pairs is a possible origin for mutations which can ultimately lead to cancer. To better understand this potential source of mutations we have modeled this process using Ab Initio molecular dynamics simulations of model systems for DNA base pairs in water. These simulations have provided insight into how often and when proton transfer occurs in these systems while also highlighting the relationship between the likelihood of a proton transfer event and the way the water molecules are coordinated around the model system for DNA. This in turn has allowed for a greater understanding of potential mechanisms that can lead to mutations and the role of nearby water molecules in facilitating or preventing these mechanisms.
Faculty Sponsors
Dr. Brian Van Hoozen
Project Type
Event
Location
Alvin Sherman Library
Start Date
4-6-2022 12:00 PM
End Date
4-7-2022 5:00 PM
Understanding the Origin of Mutations using Ab Initio Molecular Dynamics
Alvin Sherman Library
Proton transfer within DNA base pairs is a possible origin for mutations which can ultimately lead to cancer. To better understand this potential source of mutations we have modeled this process using Ab Initio molecular dynamics simulations of model systems for DNA base pairs in water. These simulations have provided insight into how often and when proton transfer occurs in these systems while also highlighting the relationship between the likelihood of a proton transfer event and the way the water molecules are coordinated around the model system for DNA. This in turn has allowed for a greater understanding of potential mechanisms that can lead to mutations and the role of nearby water molecules in facilitating or preventing these mechanisms.
