Role of temperature variation on the dynamics of carbon nanotube and protein interactions

Abstract

3CLN (Calcium Modulated Protein) protein plays an important role in the calcium signalling inside the eukaryotic cell structure [1, 2]. Temperature dependent conformation changes in the Calmodulin protein are studied with detailed molecular dynamics simulations by using VMD and NAMD software. The quantitative comparison of the simulation data with analysis shows the different aspects of the folding process can help with correctness of the calculations. It can also provide a detailed structural interpretation for the experimental observations as well as physical interpretation for theoretical concept without actual experimentation. Earlier these kinds of studies were also performed experimentally using fluorescence measurements as in [3]. Dynamics approach was used before the time to study the temperature dependent conformation change of Calmodulin protein [4]. In this work, we perform molecular dynamics simulations of 100 ns each to study the interaction of 3CLN with carbon nanotube at 300 K, 500K, 550K, 600K and 650 K. A carbon nanotube (CNT) has a cylindrical structure with a nanoscale diameter and appears like a rolled graphene sheet [7, 8]. A remarkable dependence of the temperature is observed on the overall dynamics of the protein and carbon nanotube as found in our earlier study [5, 6]. This interaction will be helpful in drug delivery. Need of this interaction will give a pathway for further research and also it will help to study the role of environmental conditions on the dynamics of a specified protein.