| Protein–protein docking with interface residue restraints |
| |
| 引用本文： | 李豪,黄胜友.Protein–protein docking with interface residue restraints[J].中国物理 B,2021(1). |
| |
| 作者姓名： | 李豪 黄胜友 |
| |
| 作者单位： | School of Physics |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China(Grant No.31670724);the Startup Grant of Huazhong University of Science and Technology。 |
| |
| 摘 要： | The prediction of protein–protein complex structures is crucial for fundamental understanding of celluar processes and drug design. Despite significant progresses in the field, the accuracy of ab initio docking without using any experimental restraints remains relatively low. With the rapid advancement of structural biology, more and more information about binding can be derived from experimental data such as NMR experiments or chemical cross-linking. In addition, information about the residue contacts between proteins may also be derived from their sequences by using evolutionary analysis or deep learning. Here, we propose an efficient approach to incorporate interface residue restraints into protein–protein docking, which is named as HDOCKsite. Extensive evaluations on the protein–protein docking benchmark 4.0 showed that HDOCKsite significantly improved the docking performance and obtained a much higher success rate in binding mode predictions than original ab initio docking.
|
| 关 键 词： | protein-protein interaction scoring function residue restraint molecular docking |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
