The amino acid sequence of a protein affects both its structure and its function. Thus, the
ability to modify the sequence, and hence the structure and activity, of individual proteins in …

The aim of docking is to accurately predict the structure of a ligand within the constraints of a
receptor binding site and to correctly estimate the strength of binding. We discuss, in detail …

Exploring protein–ligand interactions is a subject of immense interest, as it provides deeper
insights into molecular recognition, mechanism of interaction and subsequent functions …

Abstract AMDock (Assisted Molecular Docking) is a user-friendly graphical tool to assist in
the docking of protein-ligand complexes using Autodock Vina and AutoDock4, including the …

Motivation Molecular docking is a computational technique for predicting how a small
molecule might bind a macromolecular target. Among docking programs, AutoDock Vina is …

The current state of the COVID-19 pandemic is a global health crisis. To fight the novel
coronavirus, one of the best-known ways is to block enzymes essential for virus replication …

As an important theoretical computation method in computer-aided drug design, molecular
docking has significantly shifted the paradigm of drug discovery. As one of the open-source …

Molecular docking is a structure-based and computer-aided drug design approach that
plays a pivotal role in drug discovery and pharmaceutical research. AutoDock is the most …

Molecular docking is a powerful technique that helps uncover the structural and energetic
bases of the interaction between macromolecules and substrates, endogenous and …

Background Bioactive peptides derived from food are important sources for alternative
medicine and possess therapeutic activity. Several biochemical methods have been …