Divya Kaur Matta

Assistant Professor, Chemistry

Office: Cairns 511A
Lab: Mackenzie Chown H 207
Office Phone: 905 688 5550 x 4530
Lab Phone: 905 688 5550 x 4171

Computational studies of charge and energy transfer reactions in photosynthetic proteins

Research keywords

Electron and proton transfer reactions, Photosynthesis, Computational Chemistry, Density Functional Theory, Molecular Dynamics simulations, Multi Conformation Continuum Electrostatics, Photosynthetic proteins, Energy transfer, Membrane dynamics and function


Research interests        

All life forms rely on photosynthesis for the energy they require for survival. This process began billions of years ago and involved the conversion of earth’s abundant solar energy into the energy-rich compounds that drive biochemical processes such as carbon and nitrogen fixation and respiration. There is a great deal of interest in understanding the biophysics and evolution of photosynthesis because of the increasing importance of solar energy in meeting our energy needs.

Our research lab is focused on elucidating the structural and mechanistic details of photosynthetic proteins, mainly Photosystem I variants absorbing photons in the far-red light region, using advanced computational methods. The techniques include the use of the Monte Carlo (MC) based method Multi Conformation Continuum Electrostatics (MCCE), Molecular Dynamics (MD) along with quantum mechanics methods such as Density Functional Theory (DFT) and hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) methods. The advantage of using computational simulations is that these methods provide a fundamental understanding of the biological systems by comparing the results with the experimental observations.

(A) MD simulations

Figure (A) shows the Molecular Dynamics (MD) simulation set up for Photosystem II (PSII) to study the nature of water channels in the protein (1). Red dots represent the water box, the cyan color represents lipids, and the protein is PSII. Figure (B) represents the MCCE method showing different conformations of amino acid residues threonine (Thr), serine (Ser), aspartic acid (Asp) and water (Wat), keeping the backbone of the protein fixed (2). Figure (C) shows the spin density distribution of the heliobacterial reaction center (Bacteriochlorophyll g’ dimer) using the DFT method (manuscript in preparation). All this computational work is being done in collaboration with experimental groups who carry out detailed spectroscopic and structural studies. These studies provide an underlying basis for designing artificial complexes with different spectral or redox characteristics for efficient solar energy conversion into biofuels.

References: 1. D. Kaur, et al., Proton exit pathways surrounding the oxygen evolving complex of photosystem II. Biochim Biophys Acta Bioenerg 1862, 148446 (2021).

  1. Y. Song, J. Mao, M. R. Gunner, MCCE2: Improving protein pKa calculations with extensive side chain rotamer sampling. J. Comput. Chem. 30, 2231–2247 (2009).

Students Opportunities

  • There are multiple opportunities available for Brock University undergraduates. For further enquiries: Email Dr Divya Kaur Matta (dmatta@brocku.ca)
  • We are actively recruiting MSc and PhD students through Brock University’s M.Sc. and PhD programs in Chemistry.
  • Prospective postdoctoral candidates should send their CVs and a description of their research interests.

Please click the google scholar link below for publications

B.Sc (Hons) Chemistry, University of Delhi, India (2007)

M.Sc (Chemistry), University of Delhi, India (2009)

M.Phil (Chemistry), The Graduate Center, The City University of New York (2017)

Ph.D (Chemistry), The Graduate Center, The City University of New York (2015-2021), supervisor: Marilyn R Gunner

Postdoctoral Fellow, Brock University (2021-2022), supervisor: Art van der Est

  • CHEM 2P12- Introduction to Modern Physical Chemistry
  • CHEM 3P53- Atomic and Molecular Structure and Spectroscopy
  • CHEM 2P63- Introduction to Biophysical Chemistry
  • BTEC 2P09- Introduction to Biotechnology