Transport behavior of a protein in carbon nanotubes
Paper ID : 1556-ICNS
Authors:
Sajad Kargar1, Ali Moosavi2, Javad Kargar *3, Mohsen Irani-Rahaghi3
1Center of Excellence in Energy Conversion (CEEC), School of Mechanical Engineering, Sharif University of Technology, Azadi Avenue, P. O. Box 11365-9567, Tehran, Iran
2Mechanical engineering, Sharif university of technology, Tehran, Iran
3Department of Mechanical Engineering, University of Kashan, Kashan, Iran
Abstract:
Biomolecules–carbon nanotube (CNT) interactions are of great importance in CNT-based drug delivery systems and biomedical devices. In this study, a spontaneous encapsulation of a globular protein into the CNT was observed through molecular dynamics simulation. The free energy of the system was found to be decreased after the encapsulation, which is the most fundamental reason for this spontaneous process. During the insertion, the protein makes a stepwise conformational change to maximize its affinity to the CNT walls as well as the protein–CNT interactions, mainly resulting in the deformation of the β-sheets in the protein. As a whole, the CNT was considered to attract protein molecules nonspecifically although the groups with high hydrophobicity and/or aromatic rings show great affinity.
Keywords:
Drug delivery, Protein in CNT, Free energy, MD simulation, Biomaterials
Status : Abstract Accepted (Poster Presentation)