Understanding the Effect of the Parameters of Electrostatic Interactions in Molecular Dynamics Simulation
LI Hao, BAI Shu
(School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, China; Key Laboratory of Systems Bioengineering, Ministry of Education, Tianjin University, Tianjin 300072, China)
Abstract：
The study of interactions between protein molecules and interfaces are essential for a number of applications such as drug delivery and biotechnical separation. The interactions between proteins and interfaces have been studied frequently by molecular dynamics (MD) simulations in the last ten years. In the early work, it is confirmed that the likecharged ionexchange resin is efficient to suppress the aggregation of the protein folding intermediates, leading to a significant increase of native protein recovery by Wang. However, the working mechanism was not clarified. It was found the chosen of electrostatic interaction functions were significant on the results of the MD simulations. In the present study, the role of the electrostatic interaction functions in the allatom MD simulations was studied; the conformation and the energy change in the process were calculated to reveal the reasons of the difference results. These results provide molecular insights into the effect of electrostatic interaction functions on the molecular dynamics simulations results. Furthermore, a theoretical foundation was established for the further research on the interactions between proteins and interfaces.
LI Hao, BAI Shu.Understanding the Effect of the Parameters of Electrostatic Interactions in Molecular Dynamics Simulation[J]. Chemcial Industry and Engineering, 2014,31(5): 74-79
2014, Vol. 31 
