Molecular Dynamics Study Of Glucose Oxidase Exerted By External Electric Field

Glucose oxidase(GOx)is an oxidoreductase with well-defined physicochemical properties.This enzyme contains two flavin adenine dinucleotides(FAD)as coenzymes.GOx catalyzes glucose efficiently and specifically.So,in electrochemistry,GOx is widely used for glucose sensors.The mechanism of the electron transfer of GOx in the assay is not yet known.Therefore,the molecular dynamics of GOx with electric field to is of great significance.In this way,we can broaden scientific research ideas and have a microcosmic understanding of GOx.The crystal structure 1GPE.pdb of GOx from Penicillium was extracted from the PDB database.First,the GOx is preprocessed,then the FAD,water and sugar chains in the pdb file are deleted.After that,FAD is processed using PRODRG 2 to obtain relevant FAD files that meet the force field of GROMOS 96 53a6.After combining the FAD and the processed GOx file,a complete GOx model is obtained.The 0.001 mV/nm,0.01 mV/nm,and 0.1 mV/nm electric field strengths and corresponding electric field directions were set and molecular dynamics simulations were performed using GROMOCS software.By analyzing the results,we can draw the following conclusions: in different electric field directions and under the same electric field strength,the difference of total energy,potential energy and kinetic energy is not obvious;In the same electric field direction and Under different electric field strength,the total energy and potential energy increase with the increase of the electric field strength,and the kinetic energy does not change significantly.Under the same electric field strength and in different electric field directions,the change of the bond angle energy is not obvious;in the same electric field direction and under different electric field strengths,the bond angle energy increases with the increase of the voltage.Under the same electric field strength and in different electric field directions,or in the same electric field direction and under different electric field strengths,the energy changes of LJ-SR and dihedral angle are not large.Therefore,the gradual increase of the electric field can indeed increase the total energy of GOx.Through RMSD analysis,it can be seen that the electric field in different directions does not affect the stability of the enzyme obviously.From RMSF analysis,it can be seen that the electric field can indeed affect the mobility of GOx residues.From the analysis of the results of the gyro radius,it can be seen that the electric field can indeed influence the degree of near compaction of the structure of GOx.From the secondary structure analysis,it can be seen that under the electric field in different directions,the secondary structure of GOx is indeed affected by the electric field,and some ?-helices and ?-sheets increase,decrease or disappear.The analysis of the hydrogen bond structure shows that the electric field changes the number of the hydrogen bond between GOx and water,and also changes the number of the hydrogen bond inside the GOx.This shows that the electric field does affect the hydrogen bonding of GOx.