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Title: Molecular dynamics simulation of chitinase I from Thermomyces lanuginosus SSBP to ensure optimal activity
Authors: Khan, Faez Iqbal 
Bisetty, Krishna 
Gu, Ke-Ren 
Singh, Suren 
Permaul, Kugen 
Hassan, Md. Imtaiyaz 
Wei, Dong-Qing 
Keywords: Chitinase;TIM-barrel;Protein stability;Molecular docking;GROMAC S;Molecular dynamics simulation
Issue Date: 22-Sep-2016
Publisher: Taylor and Fancis Online
Source: Khan, F.I. et al. 2016. Molecular dynamics simulation of chitinase I from Thermomyces lanuginosus SSBP to ensure optimal activity. Molecular Simulation. 43(7): 480-490. DOI: 10.1080/08927022.2016.1237024
Journal: Molecular simulation (Online) 
The fungal chitinase I obtained from Thermomyces lanuginosus SSBP, a thermophilic deuteromycete, has
an optimum growth temperature and pH of 323.15 K and 6.5, respectively. This enzyme plays an important
task in the defence mechanism of organisms against chitin-containing parasites by hydrolysing β-1,
4-linkages in chitin. It acts as both anti-fungal and biofouling agents, with some being thermostable and
suitable for the industrial applications. Three-dimensional model of chitinase I enzyme was predicted and
analysed using various bioinformatics tools. The structure of chitinase I exhibited a well-defined TIM barrel
topology with an eight-stranded α/β domain. Structural analysis and folding studies at temperatures
ranging from 300 to 375 K using 10 ns molecular dynamics simulations clearly showed the stability of the
protein was evenly distributed even at higher temperatures, in accordance with the experimental results.
We also carried out a number of 20 ns constant pH molecular dynamics simulations of chitinase I at a pH
range 2–6 in a solvent. This work was aimed at establishing the optimum activity and stability profiles of
chitinase I. We observed a strong conformational pH dependence of chitinase I and the enzyme retained
their characteristic TIM barrel topology at low pH.
ISSN: 0892-7022
DOI: 10.1080/08927022.2016.1237024
Appears in Collections:Research Publications (Applied Sciences)

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