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Docking assessment can be performed using different strategies, such as: docking accuracy (DA) calculation; the correlation between a docking score and the experimental response or determination of the enrichment factor (EF); [29] the distance between an ion-binding moiety and the ion in the active site; the presence of induce-fit models.
SpaDeX or Space Docking Experiment is a twin satellite mission developed by the Indian Space Research Organisation (ISRO) to mature and demonstrate technologies related to orbital rendezvous, docking, formation flying, which will have future applications in areas such as human spaceflight, in-space satellite servicing and other proximity operations.
Macromolecular docking is the computational modelling of the quaternary structure of complexes formed by two or more interacting biological macromolecules. Protein –protein complexes are the most commonly attempted targets of such modelling, followed by protein– nucleic acid complexes.
The Distance Constrained Essential Dynamics method (DCED) has been used to generate multiple structures for docking, called eigenstructures. This approach, although avoiding most of the costly MD calculations, can capture the essential motions involved in a flexible receptor, representing a form of coarse-grained dynamics.
The distance values are updated at regular frequencies and then regressively fitted linearly. When the slope is negative, the ligand is getting nearer to the binding site, and vice versa. When the ligand is departing from the binding site, the tree of possibilities is pruned right at that moment so as to avoid unnecessary computation.
The Soviets carried out the first automated, uncrewed docking between Cosmos 186 and Cosmos 188 on October 30, 1967. [13] The first Soviet cosmonaut to attempt a manual docking was Georgy Beregovoy who unsuccessfully tried to dock his Soyuz 3 craft with the uncrewed Soyuz 2 in October 1968. Automated systems brought the craft to within 200 ...
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Docking glossary Receptor or host or lock The "receiving" molecule, most commonly a protein or other biopolymer. Ligand or guest or key The complementary partner molecule which binds to the receptor. Ligands are most often small molecules but could also be another biopolymer. Docking Computational simulation of a candidate ligand binding to a ...