Molecular Dynamics Approach in Designing Thermostable Aspergillus niger Xylanase

3rd International Seminar On Sciences "Sciences On Precision And Sustainable Agriculture"

Malau, N.D.^1 ; Sianturi, M.^1

Department of Physics Education, Indonesia Christian University, Indonesia^1

关键词: Aspergillus niger;    High temperature;    High temperature behavior;    Molecular dynamics methods;    Optimum temperature;    Root mean square deviations;    Secondary structures;    Structural fluctuations;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/58/1/012063/pdf
DOI  :  10.1088/1755-1315/58/1/012063

来源: IOP

【 摘 要 】

Molecular dynamics methods we have applied as a tool in designing thermostable Aspergillus Niger Xylanase, by examining Root Mean Square Deviation (RMSD) and The Stability of the Secondary Structure of enzymes structure at its optimum temperature and compare with its high temperature behavior. As RMSD represents structural fluctuation at a particular temperature, a better understanding of this factor will suggest approaches to bioengineer these enzymes to enhance their thermostability. In this work molecular dynamic simulations of Aspergillus Niger xylanase (ANX) have been carried at 400K (optimum catalytic temperature) for 2.5 ns and 500K (ANX reported inactive temperature) for 2.5 ns. Analysis have shown that the Root Mean Square Deviation (RMSD) significant increase at higher temperatures compared at optimum temperature and some of the secondary structures of ANX that have been damaged at high temperature. Structural analysis revealed that the fluctuations of the α-helix and β-sheet regions are larger at higher temperatures compared to the fluctuations at optimum temperature.