On the spontaneous encapsulation of proteins in carbon nanotubes |
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| Authors: | Yu Kang Ying-Chun Liu Qi Wang Jia-Wei Shen Tao Wu Wen-Jun Guan |
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| Affiliation: | 1. Department of Chemistry, Zhejiang University, Hangzhou 310027, PR China;2. College of Life Science, Zhejiang University, Hangzhou 310027, PR China;1. Department of Mathematics, Computer Science and Economics, University of Basilicata, Viale dell''Ateneo Lucano, 10, 85100 Potenza, Italy;2. Departament de Física, Universitat Autònoma de Barcelona, 08193 Bellaterra, Catalonia, Spain;3. Institut d''Estudis Catalans, Carme 47, Barcelona 08001, Catalonia, Spain;1. Department of Mechanical Science and Engineering, Hiroshima University, 1-4-1 Kagamiyama, Higashi-Hiroshima 739-8527, Japan;2. Division of Energy and Environmental Engineering, Hiroshima University, 1-4-1 Kagamiyama, Higashi-Hiroshima 739-8527, Japan;1. Biochemistry Division, Department of Chemistry, Savitribai Phule Pune University (Formerly University of Pune), Pune 411007, India;2. Toxoid Purification Department, Serum Institute of India Ltd., Hadapsar, Pune 411028, India;1. Institute for Material Chemistry, Binzhou University, Binzhou 256600, PR China;2. Key Laboratory of Photoinduced Functional Materials, Mianyang Normal University, Mianyang 621000, PR China;3. School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, PR China;4. Key Laboratory of Education Ministry for Soft Chemistry and Functional Materials, Nanjing University of Science and Technology, Nanjing 210094, PR China;1. State Key Laboratory of Information Photonics and Optical Communications, School of Information and Communication Engineering, Beijing University of Posts and Telecommunications (BUPT), Beijing 100876, China;2. China Internet Network Information Center, Beijing 100190, China;1. Research Laboratory of Advanced Water and Wastewater Treatment Processes, Department of Applied Chemistry, Faculty of Chemistry, University of Tabriz, 51666-16471 Tabriz, Iran;2. Department of Materials Science and Nanotechnology, Near East University, 99138 Nicosia, North Cyprus, Mersin 10, Turkey |
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| 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. The system enthalpy decrease was found to make a dominant contribution to the free-energy change, and the system entropy increase also contributes to the 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. |
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