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Carbon nanotubes (CNTs) have become very popular in the last few decades because of their unique atomic configuration, mechanical, optical and electrical properties [1]. Functionalization of the carbon nanotube helps to modifyits electronic properties which change its overall charge configuration. This changed configuration of the charge can help to deliver drugs to different parts of the body using a nano-biological system. Also, the carbon nanotube's toxicity can be reduced by functionalization, using right structure (SWCNT/MWCNT), concentration, dose, extent of oxidation and other properties [2]. Functionalization is the process of attaching functional groups to any material. In this work we functionalized a single walled carbon nanotube with –NH2 functional group. A partial charge is created at the close vicinity of a carbon nanotube which modulated physico-chemical properties of the carbon nanotube. This induced charge is found to be very significant in comparison with the charge on the surface of the non-functionalized CNT. The induced charge is important from the point of view of applications of these carbon nanotubes in the nano sized drug-delivery systems. [ABSTRACT FROM AUTHOR]

3CLN (Calcium Modulated Protein) protein plays an important role in the calcium signaling inside the eukaryotic cell structure [1, 2]. Temperature dependent changes in the shape of Calmodulin protein are studied for molecular dynamics simulations by using VMD and NAMD softwares. 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. [ABSTRACT FROM AUTHOR]