Molecular Dynamics Simulation of the Effect of Different Hydrophilic Structure Grafted Polyurethane Surfaces on Natural Behavior of the GLA domain of Prothrombin
The interaction of GLA domain of Prothrombin and different hydrophilicstructure modifiedpolyurethane are studied using molecular dynamic simulationin the presence of explicit water molecules and ions.Molecular dynamic simulations have been applied to different systems: the single fragment GLA domain of Prothrombin, GLA domain overunmodified polyurethane surface, GLA domain over polyurethane surface grafted with cationichydrophilic structure methacrylatoethyl trimethyl ammonium chloride (DMC) and diallyl dimethyl ammonium chloride (DMDAAC),anionichydrophilic structure sodium p-styrenesulfonate(SSS) and methacrylic acid(MAA), zwitterionichydrophilic structuremethacryloxyethyl sulfobetaine (DMAPS) and dual ionic group,respectively.In addition, the system of undisturbed protein is simulated to represent the natural behavior due to compared with other interaction systems.All the simulations in this study were performed using theMaterials Studio 4.4 simulation package, and the secondarystructure visualizations were obtained using Discovery Studio 2.1 software (Accelrys Inc., San Diego, CA).According to the analysis of the RMSD, dihedral angle distribution, interaction energy etc, the result provides the details of the protein-surface interaction on molecular level, and shows the change of the protein conformation caused by different surfaces.The result shows the PU surface grafted with Methacrylic acid group (MAA-g-PU) most effectively maintained the natural behavior of GLA domain,due to the hydration of the hydrogen bond.This finding could be a proof of the hypothesis of ”Maintain the Natural Behavior” and have important significance for the further research.
protein-surface interaction GLA domain prothrombin molecular dynamics simulation polyurethane
Jing Wei Hao Miao Zhu HongXia Zhou Li Li Jian Shen
Jiangsu Key Laboratory of Biofunctional Materials, College of Chemistry and Materials Science, Nanji Jiangsu Key Laboratory of Biofunctional Materials, College of Chemistry and Materials Science, Nanji Jiangsu Key Laboratory of Biofunctional Materials, College of Chemistry and Materials Science, Nanji
国内会议
苏州
英文
296-311
2014-10-26（万方平台首次上网日期，不代表论文的发表时间）