Abstract The HDOCK server (http://hdock. phys. hust. edu. cn/) is a highly integrated suite of
homology search, template-based modeling, structure prediction, macromolecular docking …

The biological significance of proteins attracted the scientific community in exploring their
characteristics. The studies shed light on the interaction patterns and functions of proteins in …

Docking is in demand for the rational computer aided structure based drug design. A review
of docking methods and programs is presented. Different types of docking programs are …

Aromatic amines, one of the most widely used low-cost antioxidants in rubbers, have been
regarded as pollutants with human health concerns. To overcome this problem, this study …

Molecular docking is a bioinformatics-based theoretical simulation strategy. It is employed to
study ligand-protein interaction profiles and predict their binding conformers and affinity …

The M protein of the novel coronavirus 2019 (SARS-CoV-2) is the major structural
component of the viral envelope and is also the minimum requirement for virus particle …

Angiotensin-converting enzyme (ACE) regulates blood pressure and has been implicated in
several conditions including lung injury, fibrosis and Alzheimer's disease. Medicinal …

Most of the protein–protein docking methods treat proteins as almost rigid objects. Only the
side-chains flexibility is usually taken into account. The few approaches enabling docking …

The prediction of protein–protein complex structures is crucial for fundamental
understanding of celluar processes and drug design. Despite significant progresses in the …

Abstract Structure prediction of protein-protein complexes is one of the most critical
challenges in computational structural biology. It is often difficult to predict the complex …