ESR 4: Haritha Asha

Exciton and charge separation: computational models

B1: Institute for Biostructures and Bioimaging

LightDyNAmics Research

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.

Scientific Background

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.

Scientific Publications

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
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
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
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
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