ESR 4: Haritha Asha

Exciton and charge separation: computational models

Host: Dr. Roberto Improta

B1:  Institute for Biostructures and Bioimaging

LightDyNAmics Research

Scientific Background

Scientific Publications

I will be investigating the structural and electronic information embedded in the lineshape of electronic spectra of G-quadruplexes. Also, I will be developing a robust computational strategy to parametrize a generalized exciton model, including charge-transfer and intra-site internal conversions.

I did Masters in Physics at Indian Institute of Science Education and Research (IISER), Mohali. I was working on Quantum treatment of excitonic energy transfer in photosynthesis for my Masters thesis. My other areas of interests include quantum optics and quantum biology.

1. James A. Green, Martha Yaghoubi Jouybari (ESR3), Haritha Asha (ESR4), Fabrizio Santoro, Roberto Improta (2021) Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge-Transfer State in the Photoexcited Guanine–Cytosine Pair. Journal of Chemical Theory and Computation
2. Lara Martínez Fernández, Javier Cerezo, Haritha Asha (ESR4), Fabrizio Santoro, Sonia Coriani, Roberto Improta (2019) The Absorption Spectrum of Guanine Based Radicals: a Comparative Computational Analysis. ChemPhotoChem
3. James A. Green, Haritha Asha (ESR4), Fabrizio Santoro, Roberto Improta (2020) Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases. Journal of Chemical Theory and Computation
4. Haritha Asha (ESR4), James A. Green, Lara Martinez-Fernandez, Luciana Esposito, Roberto Improta (2021) Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States. Molecules
5. Haritha Asha (ESR4), Petr Stadlbauer, Lara Martínez-Fernández, Pavel Banáš, Jiří Šponer, Roberto Improta, Luciana Esposito (2022) Early steps of oxidative damage in DNA quadruplexes are position-dependent: Quantum mechanical and molecular dynamics analysis of human telomeric sequence containing ionized guanine. International Journal of Biological Macromolecules