Yumeng Yan

TL;DR: Tested on the cases with weakly homologous complexes of <30% sequence identity from five docking benchmarks, the HDOCK pipeline tied with template-based modeling on the protein–protein and protein–DNA benchmarks and performed better than template- based modelingon the three protein–RNA benchmarks when the top 10 predictions were considered.

TL;DR: The HDOCK server is developed for template-based and template-free protein–protein docking, using amino acid sequences or PDB structures as inputs, and can incorporate SAXS data and can be applied to protein–RNA/DNA docking.

TL;DR: It was found that SARS-CoV-2 binds ACE2 with a higher affinity than SARS -CoV, which may partly explain that SARs-Cov-2 is much more infectious than Sars- coV, and the computation suggested that the RBD-ACE2 binding for SARS-Co V-2 was much more temperature-sensitive than that for SARS/CoV.

TL;DR: CAPRI Round 46 indicates that residues in binding interfaces were less well predicted in this set of targets than in previous Rounds, providing useful insights for directions of future improvements.

TL;DR: A Hybrid DOCKing protocol of template‐based and template‐free approaches, referred to as HDOCK, which made correct predictions on other CAPRI challenges such as protein–peptide binding for 6 out of 8 targets and water predictions for 2 out of 2 targets.