- Abstract:
In this talk, I will summarize our efforts in understanding two complex systems using state-of-the-art molecular simulation: branch selectivity during photosynthesis (in Photosystem II) and structure and dielectric properties of confined water. For Photosystem II, we use multiscale modelling to understand the origin of branch selectivity. By employing Marcus theory, we have calculated the reorganization energies and activation barriers for key steps in this charge transport process. Our analysis uncovered intriguing findings. While both the D1 and D2 branches exhibit similarities in the initial stages, the rate-determining step in the D2 branch presents a notably higher activation barrier, suggesting a less favorable energetic landscape. I will also present very fascinating properties of a monolayer confined water within bilayer MoS₂ and compare its behavior to that observed within bilayer graphene. Surprisingly, we find that, although the structure of monolayer confined water remains the same in both the 2D materials, there are subtle differences that arise in the thermodynamics, dielectric constant, and friction coefficient of confined water. If time permits, I will also discuss our recent work on two temperature induced phase separation (2-TIPS).

 

References
1. Unveiling the Charge Transport Blockade in the D2 Branch of Photosystem II
Reaction Center Aditya Kumar Mandal, Shubham Basera, William A Goddard III and
Prabal K Maiti, PNAS 122 (28), e2405023122 (2025)
2. Similar structure but different thermodynamic, dielectric, and frictional properties of
confined water in twisted 2D materials: MoS 2 vs. graphene, Jeet Majumdar, Soham
Mandal, Ananth Govind Rajan, Prabal K Maiti, Nanoscale, 17, 2354-2364 (2025)
3. Growth Laws and Universality in 2-TIPS: Microscopic and Coarse grained approach,
Nayana Venkatareddy, Partha Sarathi Mondal, Jaydeep Mandal, Shradha Mishra,
Prabal K. Maiti, PRE 112 (1), 015409 (2025)

All are cordially invited.