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Journal of Materials Science

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17-07-2017 | Metals

Molecular dynamics study of laccase immobilized on self-assembled monolayer-modified Au

Authors: Naoki Miyazawa, Masahiro Tanaka, Masataka Hakamada, Mamoru Mabuchi

Published in: Journal of Materials Science | Issue 21/2017

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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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Title: Molecular dynamics study of laccase immobilized on self-assembled monolayer-modified Au
Authors: Naoki Miyazawa
Masahiro Tanaka
Masataka Hakamada
Mamoru Mabuchi
Publication date: 17-07-2017
Publisher: Springer US
Published in: Journal of Materials Science / Issue 21/2017
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-017-1392-z

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