Our interdisciplinary research group sits at the exciting intersection of chemistry, biology, and physics, exploring fundamental questions about the biological phenomena that drive life. Our mission is to decode the intricate dimensional complexities of protein structure and function and to uncover how biomolecular processes interplay across diverse time and length scales.

Taking a bottom-up approach, we investigate behaviors ranging from the smallest units — electrons and protons — to larger assemblies like protein-protein interactions and beyond, using advanced multiscale computational methods. These methods include quantum mechanics/molecular mechanics (QM/MM), non-adiabatic and classical molecular dynamics (MD), and spectroscopy.

If you’re interested in joining our vibrant team, please contact us at asirohiwal@iisc.ac.in.

Representative Publications

• Mechanistic principles of hydrogen evolution in the membrane-bound hydrogenase
  Abhishek Sirohiwal, Ana P. Gamiz-Hernandez, and Ville R. I. Kaila
  J. Am. Chem. Soc. 2024, 146, 18019–18031.
   
  DOI: 10.1021/jacs.4c04476
• Reaction Center Excitation in Photosystem II: From Multiscale Modeling to Functional Principles
  Abhishek Sirohiwal and Dimitrios A. Pantazis
  Acc. Chem. Res. 2023, 56, 2921-2932.
   
  DOI: 10.1021/acs.accounts.3c00392
• Functional Water Networks in Fully Hydrated Photosystem II
  Abhishek Sirohiwal and Dimitrios A. Pantazis
  J. Am. Chem. Soc. 2022, 144, 22035-22050.
   
  DOI: 10.1021/jacs.2c09121
• The Electronic Origin of Far‐Red‐Light‐Driven Oxygenic Photosynthesis
  Abhishek Sirohiwal and Dimitrios A. Pantazis
  Angew. Chem. Int. Ed. 2022, 16, e202200356.   [Selected as HOT Article]  
  DOI: 10.1002/anie.202200356
• Protein Matrix Control of Reaction Center Excitation in Photosystem II
  Abhishek Sirohiwal, Frank Neese and Dimitrios A. Pantazis
  J. Am. Chem. Soc. 2020, 142, 18174-18190.
   
  10.1021/jacs.0c08526
• Microsolvation of the redox-active tyrosine-D in photosystem II: correlation of energetics with EPR spectroscopy and oxidation-induced proton transfer
  Abhishek Sirohiwal, Frank Neese and Dimitrios A. Pantazis
  J. Am. Chem. Soc. 2019, 141, 3217-3231.
   
  DOI: 10.1021/jacs.8b13123
• Chlorophyll Excitation Energies and Structural Stability of the CP47 Antenna of Photosystem II: A Case Study in the First-Principles Simulation of Light-Harvesting Complexes
  Abhishek Sirohiwal, Frank Neese and Dimitrios A. Pantazis
  Chem. Sci. 2021, 12, 4463-4476.
   
  DOI: 10.1039/D0SC06616H
• How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center
  Abhishek Sirohiwal, Frank Neese and Dimitrios A. Pantazis
  J. Chem. Theory Comput. 2021, 17, 1858-1873.
   
  DOI: 10.1021/acs.jctc.0c01152