Molecular Dynamics Simulation Of The Kinesin Dissociation Along The Microtubule

Kinesin-1 is a common functional protein that can travel on microtubules to complete long-distance material transport and has a high energy conversion rate,which is very suitable for the construction of biofunctional materials.It is found that the movement process of kinesin-1 on microtubules has a great influence on the performance of materials.In order to better realize the application of kinesin in the field of materials,it is necessary to study the movement process of kinesin on microtubules.As the main part of the movement process,the dissociation process is helpful to understand the whole movement process.Limited by technical means,the current research on dissociation process cannot be carried out through experiments.In this paper,the molecular dynamics simulation method is used to study the dissociation process of the single-head kinesin-1(1BG2)in the weak binding state(ADP state)along the microtubule(lJFF).Through the analysis of the simulation results,the detailed information of the dissociation process can be obtained.The main research contents and conclusions of this paper are as follows:Molecular dynamics simulations were carried out to study the binding energy between single-head kinesin(1BG2)in ADP state and deformed microtubule(caused by strong interaction)and initial microtubule(1JFF)and the structural changes of the two simulation systems during dissociation.It has been found that during dissociation,the kinesin and microtubule would remain stable for a long time without external force,and dissociation would not occur;It has been confirmed that the structure of dissociation-time microtubule is the initial structure;it has been found that the binding energy between the kinesin and microtubules is 35kBT.Molecular dynamics simulations were carried out to study the the process of singlehead kinesin in ADP state under 500 pN external force along five directions dissociation from microtubule,in order to ensure the accuracy of the simulation results,the dissociation process in each direction was simulated for 10 times.Through the systematic analysis of the simulation results,it has been found that the kinesin showed different dynamic behaviors in the process of microtubule dissociation along different directions.It has been that the dissociation rate is positively exponential correlated with the external force and the characteristic distance.It has been found that the external force had no effect on the change of potential energy during the dissociation process.It has been found that the weak binding state between the driving protein and driving protein and microtubule during dissociation.The dissociation process has been determined to be divided into three phases.It has been found that the variation curve of the potential energy with the centroid distance during the dissociation of the kinesin from the microtubule in five directions.According to the shape of the potential energy curve in five directions,it has been deduced that there is an undiscovered potential energy curve during the dissociation of the kinesin along the microtubule in the two-dimensional plane,and the dissociation process is controlled by this curve.In the future,this curve can be deduced by studying other directions in the twodimensional plane.Molecular dynamics simulation was used to study the time required for the dissociation of single-head kinesin in ADP state from microtubule in two directions under the external force of 500,750,1000,2000,5000 and 10000 pN.In order to ensure the accuracy of the simulation results,the dissociation process in each direction was simulated for 10 times.Through systematic analysis of the simulation results,it has been found that the time required for the dissociation of the kinesin from the microtubule in two directions showed the characteristics of rapid decrease first and then slow decrease with the increase of external force,and the corresponding external force was 2000 pN when the decline trend changed from rapid to slow.In this paper,the molecular dynamics simulation method was used to study the dissociation process of single-head kinesin in ADP state along the microtubule,and the detailed information about the dissociation process was obtained.These conclusions can help to understand the movement process of kinesin on the microtubule in depth,which is of great significance for understanding the movement mechanism of kinesin on the microtubule,and guiding significance for the application of kinesin-microtubule system in the field of materials.