Molecular dynamics simulations to study the interaction between carbon nanotube and calmodulin protein

Abstract

Carbon nanotubes are important from the point of view of their vast applications in fields such as electronics, sensors, drug delivery, air & water filtration and catalyst supports. In this work we study the interaction between a single walled carbon nanotube and calmodulin protein from the point of view of their application in drug delivery. The interaction between the two entities viz., carbon nanotube & calmodulin protein is studied at different temperatures to monitor the dynamics in detail. We performed NVT molecular dynamics (MD) simulation for 100 ns at different temperatures such as 300 K, 400 K, 500 K & constant pressure 1 atm. The open source codes NAMD and VMD are used throughout this study. The CNT and the protein are not observed to show any significant interaction at 300 K and 400 K, except minor modification in the protein structure is observed at 400 K as the two lobes are observed to come close to each other. On the other hand, at 500 K some very interesting dynamics is observed at the end of the simulation. The protein is observed to wrap around the carbon nanotube at this temperature. These interesting dynamics at different temperatures can be due to the inherent property of calmodulin protein and increase in Van Der Waals forces in protein and CNT at higher temperature.