蛋白质-蛋白质分子对接方法研究进展

蛋白质分子间相互作用与识别是21世纪生命科学研究的前沿和热点.分子对接方法是研究这一课题有效的计算机模拟手段.通常,蛋白质-蛋白质分子对接包括四个阶段:搜索受体与配体分子间的结合模式,过滤对接结构以排除不合理的结合模式,优化结构,用精细的打分函数评价、排序对接模式并挑选近天然构象.结合国内外研究蛋白质-蛋白质分子对接方法进展和本研究小组的工作,对以上四个环节做了详细的综述.另外,还分析了目前存在的主要问题,并提出对未来工作的展望.

Progress in Protein-protein Docking Approaches

Protein-protein interactions and recognition are the focal and hot themes of the life science field in the 21st century. Molecular docking approach is the effective computer modeling technology in the study of this topic. Generally, the protein-protein docking procedure is composed of four stages: searching of the binding modes of the receptor and the ligand, filtering of docked modes to eliminate the irrational docked structures, optimizing the structures, evaluating the docked modes with the refined scoring function and ranking them to obtain the near-native structures. Combining the research group's works, in terms of the international and national progress of protein-protein docking approaches, the detailed review was made about the four stages mentioned above. Additionally, the existing major questions are analyzed and the prospects of the future study are made.