There are two parts in this thesis. In the first part, we described our works on the molecular modeling of the interactions between [Co(phen)2hpip]3+and normal/sheared DNA; in the second part, we studied the kinetic conversion between the isomers of C2Al4using the ab initio molecular dynamic simulations.
For the first part, our works are based on our previous theoretical studies in our group. We studied the interactions between the metal complex [M(phen)2L]3+and normal and sheared G:A DNA to acquire the...