Research On Energy Storage Model Of Atpase Molecular Motor

Nano biological robot is one of the scientific research frontiers nowadays and its recent idea is developing programmable molecule robot by use of biomacromolecules. Biological molecular motor is the core component of nano biological robot. And ATPase molecule motor, one of the most sophisticated molecular motor, is an ideal power unit for nano biological robot because of its high efficiency in energy exchange, and therefore, has drawn more and more attention of researchers. In this thesis, taking the bovine heart ATPase gamma subunit as an example, the central issue of energy storage mode of ATPase molecular motor has been studied. The main work and the research outcomes are as follows.Firstly, the stable conformation in water solution of the alpha helix polypeptide from bovine heart ATPase gamma subunit is obtained through equilibration simulation based on molecular dynamics and the correctness of simulation results is validated by physics theory.Secondly, the tensile mechanical behavior of the gamma subunit is investigated by the steered molecular dynamics simulation on the present alpha helix polypeptide. The simulation result shows that the tensile properties of this polypeptide under small deformation is approximately accord with Hooke’s law, and the tensile modulus of elasticity is obtained by linear fitting.Finally, a mechanical energy storage model for gamma subunit is established by analyzing the deformation feature of gamma subunit and taking both the torsion and the tensile of each alpha helix polypeptide in gamma subunit into consideration at the same time. Based on the proposed model, the mechanical energy that stored in gamma subunit under the driving moment of the Fo motor was figured out, which implies the coincidence with Senior’s catalyze theory.The simulation work in this thesis is completed by means of the software NAMD, and the processing and analysis of the date are completed by utilizing the software VMD and MATLAB.