DOES SINGLE CARBON NANOTUBE EFFECTS ON MECHANISM OF BIOTIN-STREPTAVIDIN BINDING? MOLECULAR DYNAMICS SIMULATION AND DENSITY FUNCTIONAL THEORY STUDY

Digest Journal of Nanomaterials and Biostructures

O. Soltani¹ 

关键词: Streptavidin-biotin;    Diffusion coefficient;    Hydrophobic interaction;    Frontier orbital;    Weak interactions;   

DOI  :  

学科分类：生物技术

来源: Institute of Materials Physics

【 摘 要 】

In this work molecular dynamics (MD) simulation along with density functional theory (DFT) was used to investigate changes in structure and dynamics of streptavidin-biotin complex due to presence of carbon nanotube (CNT). Two different MD simulations were performed involve streptavidin-biotin in absence and presence on CNT. From each simulation root-mean-square deviation (RMSD), root-mean-square fluctuation (RMSF), diffusion coefficient and contact map calculated for streptavidin. RMSD values revealed that dynamics of streptavidin is decrease in presence of CNT. Diffusion coefficient of protein in presence and absence of CNT are 0.0044×10−5 and 0.0248×10−5

【 授权许可】

Unknown