Molecular Understanding of Laccase Adsorption on Charged Self-Assembled Monolayers,The Journal of Physical Chemistry B

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Molecular Understanding of Laccase Adsorption on Charged Self-Assembled Monolayers
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2017-11-16 00:00:00 , DOI: 10.1021/acs.jpcb.7b08738
Jie Liu _{1,

2} , Yun Xie ₃ , Chunwang Peng ₁ , Gaobo Yu _{1,

4} , Jian Zhou ₁

Affiliation

Controlling the orientation of laccase on electrodes is crucial for the achievement of fast direct electron transfer. It is important to find a short pathway between the T1 copper site of laccase and a substrate during the laccase immobilization. In this work, we studied the adsorption orientation and conformation of Trametes versicolor laccase (TvL) on two kinds of charged self-assembled monolayers (SAMs), including NH₂–SAM and COOH–SAM, by parallel tempering Monte Carlo and all-atom molecular dynamics simulations. TvL adsorbs on positively and negatively charged surface with “end-on” and “lying” orientation, respectively. On the positively charged surface, T1 copper site of TvL is closer to the surface. The orientation of TvL on positively charged surface is narrower than that on negatively charged surface. Thus, the positively charged surface is more conducive to the immobilization of TvL. The conformational changes of TvL on the charged surfaces are analyzed by RMSD, superimposed structures, dipole moment, gyration radius, and eccentricity. Results show that native structures of TvL are well preserved when it adsorbs on the charged surfaces. This work provides atomistic insight into the mechanism of TvL adsorption on charged surface and is helpful for the design and development of laccase-based electrodes.

中文翻译：

漆酶在带电自组装单分子层上吸附的分子理解

控制漆酶在电极上的取向对于实现快速直接电子转移至关重要。重要的是在固定漆酶的过程中，在漆酶的T1铜位点和底物之间找到一条短路径。在这项工作中，我们研究了Trametes versicolor漆酶（TvL）在包括NH ₂在内的两种带电自组装单分子膜（SAMs）上的吸附取向和构象-SAM和COOH-SAM，通过平行回火蒙特卡洛和全原子分子动力学模拟。TvL分别以“末端”和“躺着”的方向吸附在带正电和带负电的表面上。在带正电的表面上，TvL的T1铜位置更靠近表面。带正电的表面上的TvL的方向比带负电的表面上的TvL的方向窄。因此，带正电的表面更有利于TvL的固定。通过RMSD，叠加结构，偶极矩，回转半径和偏心度分析了带电表面上TvL的构象变化。结果表明，当TvL吸附在带电表面上时，其天然结构得到了很好的保存。

更新日期：2017-11-17

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