Immobilization of the Laccases from Trametes versicolor and Streptomyces coelicolor on Single‐wall Carbon Nanotube Electrodes: A Molecular Dynamics Study

摘要: In this work, we investigate the immobilization of laccases from Trametes versicolor (TvL) and small laccase (SLAC) Streptomyces coelicolor on single-wall carbon nanotube (SWCNT) surfaces. SLAC may potentially offer improved adsorption electrode, thus improving bioelectrocatalytic activity via direct electron transfer (DET). Laccase SWCNTs is achieved non-covalently with a molecular tether (1-pyrene butanoic acid, succinimidyl ester) that forms an amide bond amine group surface while pyrene coordinates to SWCNT by π–π stacking. our approach, density functional theory calculations were first used model interaction energies between validate empirical force field, thereafter applied in dynamics (MD) simulations. simulated models, was placed near region (type 1) Cu(T1) atom laccases, proximity other regions where seems likely. Calculated distances have shown adsorb more strongly than TvL, separation atoms smaller for having implications DET.