Molecular Dynamics Simulation Study for UV-Vis Spectrum of Cobalt in Chlorophyll-b

Matt Moore, Leela Rakesh

Research output: Other contribution


Chlorophylls (Chls) are the most naturally plentiful pigment-colorant and play an important role of light-harvesting and best energy- and electron-transmission in natural photosynthetic process. Molecular Dynamics (MD) simulation has been proposed to investigate the structural and physical properties of various forms of Chlorophyll species, specifically Chlorophyll-b, with different values and locations of Cobalt molecules within the molecule. The new model investigates the structural and dynamic characteristics of the molecule and how it behaves with various environments, trapping sunlight and converting this to energy for their survival. Many researchers studied various delocalization and migration of excitons in chlorophyll (Chl) tail-hook type aggregates and their energy harvesting characteristics while understanding structural and functional interpretation. The physico-chemical characteristics of Chls can be made-to-order via molecular engineering on their cyclic chlorin rings. The infinite natural reserve from sun and the structural achievability of Chls make it as a perfect opto-electrical device. Therefore, here we study how some basic fundamental pollution-free biomaterials (such as Chls) deliver an exceptional solution in exploiting abundant solar energy using molecular dynamic simulation. The results of the simulations showed that structural and dynamic properties of the chlorin ring are different with various metal core in absorbing energy from sunlight.
Original languageEnglish
StatePublished - Jun 3 2019


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