Cyclic tetrapyrroles are a very important class of macromolecules within the biological world and have been recently used for developing novel functional materials. Among these compounds, chlorophyll A is of much interests because of its very important role on photosynthesis. In this work, we used atomistic modeling to study the physicochemical properties of chlorophyll A in aqueous solutions. We have performed extensive molecular dynamics simulations to study the dynamical and structural properties of chlorophyll A as a function of macromolecules' and salt concentration. Our findings will help to better understand the properties of these macromolecules in solution, and could provide insights of the physicochemical behavior of other cyclic tetrapyrroles for advanced applications.

Behavior of chlorophyll a in solution: An atomistic simulation study

ACS Spring Meeting 2021

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