Molecular Understanding of Laccase Adsorption on Charged Self-Assembled Monolayers

• DOI: 10.1021/acs.jpcb.7b08738
• Publication Date: 2017-11-03T13:38:35Z
• Authors: Jie Liu; Yun Xie; Chunwang Peng; Gaobo Yu; Jian Zhou
• Keywords: Self-assembled monolayer

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