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Haritha A

Assistant Professor, Chemistry, GSS, BLR

hasha@gitam.edu |

Dr Haritha holds a PhD in Theoretical and Computational Chemistry from Università degli Studi della Campania “Luigi Vanvitelli” in Napoli, Italy with Marie Sklodowska-Curie Fellowship and a BS-MS dual degree in Physical Sciences from the IISER Mohali as INSPIRE fellow. Further she did her postdoctoral research at IBB-CNR, Napoli. Her research focuses on developing novel computational strategies to study photophysics of MCAs such as DNA, Photosystems and optoelectronic systems.

Research Publications

Asha, H, Green, JA, Esposito, L, Santoro, F, Improta, R. Computing the electronic circular dichroism spectrum of DNA quadruple helices of different topology: A critical test for a generalized excitonic model based on a fragment diabatization. Chirality. 2023; 1- 13.
Asha H, Green JA, Esposito L., Martinez-Fernandez L, Santoro F, Improta R. Effect of the Thermal Fluctuations of the Photophysics of GC and CG DNA Steps: A Computational Dynamical Study. J.Phys. Chem. B 2022, 126, 50, 10608–10621.
Asha H, Green JA, Martinez-Fernandez L, Esposito L, Improta R. Electronic Circular DichroismSpectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States. Molecules. 2021; 26(16):4789.
Asha H, Stadlbauerb P, Martinez-Fernandez L, Banas P, Sponer J, Improta R, Esposito L. Early steps of oxidative damage in DNA quadruplexes are position-dependent: quantum mechanical and molecular dynamics analysis of human telomeric sequence containing ionized Guanine. Int. J. Biol. Macromol. 2022, 194:882–894
Green JA, Asha H, Santoro F, Improta R. Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases. J Chem Theory Comput. 2021;17(1):405-415.

Ongoing Research Projects

Develop Excitonic models to predict the spectra and Dynamics of MCA systems involving Charge transfer, Charge Recombination (CR) and Charge separation.
Incorporate machine learning and AI algorithms to enhance model building for MCAs, which can effectively reduce the computation cost.
Explore more about DNA-Ligand interactions and Molecular Docking

Expertise

Computational Chemistry
Quantum Chemistry
Molecular Spectroscopy

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About

Haritha A

Assistant Professor, Chemistry, GSS, BLR

Research Publications

Ongoing Research Projects

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Bengaluru City Office