Dr. Jayashree Nagesh

Research Focus Key Words

Weak noncovalent interactions, photoprotection, photophysics, crystallin, cooperativity, liquid-liquid phase separation, excitation energy transfer, light harvesting complex, quantum phenomena in biology, excitons in biology, cataract, fragment-based electronic structure theory

Background:

Jayashree received her Ph.D. from University of Wisconsin-Madison, U.S.A (2012) in the area of vibronic spectroscopy in theoretical chemistry where she built theoretical models to understand the vibronic spectroscopy and dynamics of the methoxy radical in its ground and excited electronic states. Her postdoctoral research at University of Toronto (2012 – 2017) expanded her research expertise to vibronic dynamics of electronic excitation energy transfer in molecules. In Toronto she developed and implemented an efficient fragment-based localized operator partitioning method as a tool to probe the excitation energy on a chosen fragment in a rigorous manner hence allowing the tracking of excitation energy transport in both intermolecular and intramolecular quantum transport phenomena in molecules. As a Ramanujan faculty fellow at the Indian Institute of Science Bangalore (2018-2023), India she diversified her interests further to include problems in biology from a quantum mechanical perspective, particularly those involving photoinduced vibronic phenomena. In IISc she worked on the photophysics of molecular aggregates, weak noncovalent interactions in biomolecules and singlet fission in organic materials.

Education:

UG: Meenakshi College (University of Madras), Chennai, India
PG: (M.S. Chemical Sciences) Indian Institute of Science (IISc) Bangalore, India
Ph.D.: University of Wisconsin-Madison, Madison, U. S. A

Professional Experience:

• Teaching assistantship: University of Wisconsin-Madison, Madison, U. S. A
• Post-doctoral experience: University of Toronto, Canada
• Ramanujan Faculty Fellow at IISc Bangalore
• At IBAB since 2023

Research Interests:

• Artificial Photosynthesis: Understanding the dynamics of electronic excitation energy transfer and vibronic coherences in photosynthetic light harvesting systems towards designing artificial harvesters
• Photoprotection in biological systems: (a) Investigating photoprotective pathways in the eye lens crystallin family using classical, quantum and mixed quantum-classical methods
• Noncovalent interactions: Characterising weak noncovalent interactions in biomolecules and their role in conformational transitions such as protein folding and liquid-liquid phase separation
• Developing efficient fragment-based methods to model photophysical phenomena

Publications (last 5 years):

• Jayashree Nagesh † Computers in organic chemistry, Resonance, 28, 255 (2023)
• Nilabja Maity, Woojae Kim, Naitik A. Panjwani, Arup Kundu, Kanad Majumder, Pranav Kasetty, Divij Mishra, Robert Bittl, Jayashree Nagesh † , Jyotishman Dasgupta † , Andrew J. Musser † , Satish Patil † , Not all triplets are created equal: Parallel triplet formation pathways in a singlet fission material, Nature Comm, 13, 5244 (2022)
• Satish Kumar, Kshetrimayum Borish, Sanjit Dey, Jayashree Nagesh † , Aloke Das † , Sequence dependent folding motifs of the secondary structures of Gly-Pro and Pro- Gly containing oligopeptides, Phys. Chem. Chem. Phys., 24, 18408 (2022)
• Jayashree Nagesh † Cross talk between overlap interactions in biomolecules: A case study of the β-turn motif, Molecules, 26, 1533 (2021)
• Rajeswari Appadurai, Jayashree Nagesh and Anand Srivastava † , High resolution ensemble description of metamorphic and intrinsically disordered proteins using an efficient hybrid parallel tempering scheme, Nat. Comm., 12, 958 (2021)
• Balaka Mondal, Jayashree Nagesh and Govardhan Reddy, † Double domain swapping in HγC and HγD crystallin drives early stages of aggregation, J. Phys. Chem. B, 125, 1705 (2021)
• Bhavesh Khatri, Puja Majumdar, Jayashree Nagesh, Aravind Penmatsa† and Jayanta Chatterjee, † Increasing protein stability by engineering n ->π* interaction at the β-turn, Chem. Sci., 11, 5480 (2020)
• Trupthi Devaiah C., Bhagwati Sharma, Jayashree Nagesh † , Abhishek Sibu, Shyamashis Das, Kommula Bramhaiah, Nasani Rajendar, Neena S. John and Pralay K. Santra † , Origin of luminescence based detection of metal ions by Mn doped ZnS quantum dots, ChemistrySelect, 4, 13551 (2019)

*Joint first authors
†Corresponding author
For the full list of publications, see https://scholar.google.com/citations?user=6RryM9gAAAAJ&hl=en&authuser=2

Collaborators:

• Dr. Michael Reppert, Purdue University, U. S. A
• Prof. Satish Patil, IISc Bangalore, India
• Prof. Jyotishman Dasgupta, TIFR Bombay, India
• Prof. Manish Jain, IISc Bangalore, India
• Dr. Sugumar Venkataramani, IISER Mohali, India
• Dr. Bharathwaj Sathyamoorthy, IISER Bhopal, India
• Dr. Jagannath Mondal, TIFR Hyderabad, India
• Prof. Mahesh Hariharan, IISER Thiruvananthapuram, India
• Prof. Anand Srivastava, IISc Bangalore, India
• Prof. Jayanta Chatterjee, IISc Bangalore, India
• Dr. Ashok Sekhar, IISc Bangalore, India
• Prof. Goverdhan Reddy, IISc Bangalore, India
• Prof. Siddhartha Sarma, IISc Bangalore, India
• Dr. Pralay Kanti Santra, Centre for Nano and Soft Matter Sciences, Bengaluru, India
• Prof. Aloke Das, IISER Pune, India
• Prof. Michael Bearpark, Imperial College, London, U. K
• Prof. Lewis E. Kay, University of Toronto, Canada

Funding/Resources:

• 2018-2023: Ramanujan Faculty Fellowship Research Grant, Science and Engineering Research Board, India
• 2021-2022: PARAM Yukti resources, JNCASR, Bengaluru, India
• 2019-2020: Compute Canada resources for research group competition award in collaboration with Prof. Lewis E. Kay, University of Toronto, Canada
• 2020-2021, 2021-2022: Compute Canada resources for research group fast track competition award in collaboration with Prof. Lewis E. Kay, University of Toronto, Canada

Group Members:

Looking for people and applications are welcome.