Project: My interest is to develop a protocol for the parameterization of several novel DNA interstrand crosslinks using Quantum Mechanics. These parameters will allow for the necessary Molecular Mechanical calculations for an accurate Molecular Dynamics study of these adducts.
Further I want to perform Molecular Dynamics simulations to determine how the variation in the length and charge of the newly parameterized ICLs will affect the ensemble properties of the system. With this knowledge we will have a better understanding of the pathway for the formation of ICLs and gain insight into the structural effects due to these variations.