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www.schrodinger.com /products /glide Glide is a molecular modeling software for docking of small molecules into proteins and other biopolymers . [ 1 ] [ 2 ] It was developed by Schrödinger, Inc.
The term "docking" originated in the late 1970s, with a more restricted meaning; then, "docking" meant refining a model of a complex structure by optimizing the separation between the interactors but keeping their relative orientations fixed. Later, the relative orientations of the interacting partners in the modelling was allowed to vary, but ...
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.
www.schrodinger.com /products /macromodel MacroModel is a computer program for molecular modelling of organic compounds and biopolymers . It features various chemistry force fields , plus energy minimizing algorithms, to predict geometry and relative conformational energies of molecules . [ 1 ]
The models can be generalized to include arbitrary (colored) noises, possibly with a frequency cutoff: the CSL model has been extended to its colored version [17] [18] (cCSL), as well as the QMUPL model [19] [20] (cQMUPL). In these new models the collapse properties remain basically unaltered, but specific physical predictions can change ...
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 ...
Induced fit diagram w. Swe. captions.png en:Image:Induced fit diagram mod 2.png , Image:Induced fit diagram pt.svg (portuguese version) This SVG file contains embedded text that can be translated into your language, using any capable SVG editor, text editor or the SVG Translate tool .
Many models of communication include the idea that a sender encodes a message and uses a channel to transmit it to a receiver. Noise may distort the message along the way. The receiver then decodes the message and gives some form of feedback. [1] Models of communication simplify or represent the process of communication.