Update of the ATTRACT force field for the prediction of protein-protein binding affinity

作者：Cheron Jean Baptiste; Zacharias Martin; Antonczak Serge; Fiorucci Sebastien

来源：Journal of Computational Chemistry, 2017, 38(21): 1887-1890.

DOI：10.1002/jcc.24836

• binding affinity
• protein-protein interaction
• docking
• scoring function
• coarse-grained force field

Determining the protein-protein interactions is still a major challenge for molecular biology. Docking protocols has come of age in predicting the structure of macromolecular complexes. However, they still lack accuracy to estimate the binding affinities, the thermodynamic quantity that drives the formation of a complex. Here, an updated version of the protein-protein ATTRACT force field aiming at predicting experimental binding affinities is reported. It has been designed on a dataset of 218 protein-protein complexes. The correlation between the experimental and predicted affinities reaches 0.6, outperforming most of the available protocols. Focusing on a subset of rigid and flexible complexes, the performance raises to 0.76 and 0.69, respectively.

• 出版日期2017-8-5