Tipo di tesi
Tesi di laurea magistrale
Titolo
Computational simulation of excitation transfer in DNA oligomers
Dipartimento
CHIMICA E CHIMICA INDUSTRIALE
Parole chiave
- DNA oligomers
- excitonic model
- fluorescence decay
- local diabatization
- mixed quantum-classical dynamics
- nonadiabatic dynamics
- surface hopping
Data inizio appello
21/10/2024
Riassunto (Italiano)
In this thesis, HP6 double strand (a DNA oligomer made of adenine and thymine) excited state behaviour is studied, employing an implementation of Frenkel exciton model in a semiempirical (AM1) framework. After an initial full-MM (Tinker) and subsequent QM/MM (NewtonX) Thermalizations, spectra (both adiabatic and diabatic) are produced. In the following, excited state nonadiabatic dynamics is performed (NewtonX), allowing a collective of trajectories to decay to ground state. The results are analyzed and fluorescence decay pathways are proposed, based on excitation localization on chromophores and transfer of excitation among them.
