Abstract
Molecular dynamics simulations of laccase immobilized by 4-aminothiophenol (4-ATP) were performed to understand the origin of the enhanced catalytic activity at 350 K of laccase immobilized by self-assembled monolayers. The simulation showed that laccase was stabilized by bonding with 4-ATP. In addition, docking simulation of 2,6-dimethoxyphenol (DMP) to laccase revealed that the hydrophobic interaction energy was increased by bonding with 4-ATP. The variations of docking site size were minor considering the dimensions of DMP molecule. Therefore, it is suggested that the enhanced catalytic activity of laccase with 4-ATP is attributed to the high hydrophobic interaction energy between laccase and DMP.
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Miyazawa, N., Tanaka, M., Hakamada, M. et al. Molecular dynamics study of laccase immobilized on self-assembled monolayer-modified Au. J Mater Sci 52, 12848–12853 (2017). https://doi.org/10.1007/s10853-017-1392-z
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DOI: https://doi.org/10.1007/s10853-017-1392-z