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The obvious advantage of docking simulation is that ligand flexibility is easily incorporated, whereas shape complementarity techniques must use ingenious methods to incorporate flexibility in ligands. Also, it more accurately models reality, whereas shape complementary techniques are more of an abstraction.
The goal of protein–ligand docking is to predict the position and orientation of a ligand (a small molecule) when it is bound to a protein receptor or enzyme. [1] Pharmaceutical research employs docking techniques for a variety of purposes, most notably in the virtual screening of large databases of available chemicals in order to select ...
The simulation of the evolution of the genome is carried out by cross-over techniques similar to biological evolution, where random pairs of individuals (conformations) are “mated” with the possibility for a random mutation in the offspring. These methods have proven very useful in sampling the vast state-space while maintaining closeness ...
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 Katchalski-Katzir algorithm is an algorithm for docking of rigid molecules, developed by Ephraim Katchalski-Katzir, Isaac Shariv and Miriam Eisenstein. [1] [2]In 1990 Professor Ephraim Katchalski-Katzir, former president of the state of Israel, gathered a group of physicists, chemists and biologists at the Weizmann Institute of Science, to discuss intermolecular recognition.
Most rendezvous are for docking, as in this photo of the crews and spaceship models of the historic first time Soviet and US spacecraft Apollo-Soyuz docking in 1975 of the concluding Space Race Damaged solar arrays on Mir's Spektr module following a collision with an uncrewed Progress spacecraft in September 1997 as part of Shuttle-Mir. The ...
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Representation of docking a ligand (green) to a protein target (black). Molecular docking (also referred to only as docking) is a method used to predict the orientation coordinates of a molecule when bound to another one (receptor or target). The binding may be mostly through non-covalent interactions while covalently linked binding can also be ...