Exploring Thermal Annealing to Study Interaction of Calmodulin Protein with Carbon Nanotube:A Molecular Dynamics Simulation Approach

Abstract Carbon nanotubes have shown their importance from their vast applications in all different fields such as electronics, sensors, drug delivery, air-water filtration and catalyst support this research aimed to investigate the potential application of an armchair single-walled carbon nanotube in the field of biomedicine by studying its interaction with calmodulin protein (3CLN). Through Molecular Dynamics simulations, it was found that the interaction only takes place at elevated temperatures, such as 500 K. Our research involved examining the interaction between Calmodulin protein and carbon nanotube through a thermal annealing process that entailed increasing the temperature from 300 K to 500 K, then cooling back to room temperature. We conducted molecular dynamics simulations using NAMD and VMD to study this process. Although we intended to investigate whether any significant interaction occurs at 300 K, we observed something unexpected during the experiment. Specifically, at the end of the simulation, we observed some fascinating dynamics during the annealing process, where the protein wrapped around the carbon nanotube, forming a stable corona-like structure. This was different from what we had initially set out to investigate. This structure remains intact even after cooling the structure to room temperature as well. The observed structure is important from the point of view of application of the carbon nanotube in the drug delivery applications.