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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 ...
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 ]
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.
During the course of the docking process, the ligand and the protein adjust their conformation to achieve an overall "best-fit" and this kind of conformational adjustment resulting in the overall binding is referred to as "induced-fit". [5] Molecular docking research focuses on computationally simulating the molecular recognition process.
Comprehensive life science modeling and simulation suite of applications focused on optimizing drug discovery process: small molecule simulations, QM-MM, pharmacophore modeling, QSAR, protein-ligand docking, protein homology modeling, sequence analysis, protein-protein docking, antibody modeling, etc. Proprietary, trial available
By utilizing the interaction picture, one can use time-dependent perturbation theory to find the effect of H 1,I, [15]: 355ff e.g., in the derivation of Fermi's golden rule, [15]: 359–363 or the Dyson series [15]: 355–357 in quantum field theory: in 1947, Shin'ichirÅ Tomonaga and Julian Schwinger appreciated that covariant perturbation ...
The Wannier equation can be generalized by including the presence of many electrons and holes in the excited system. One can start from the general theory of either optical excitations or light emission in semiconductors that can be systematically described using the semiconductor Bloch equations (SBE) or the semiconductor luminescence equations (SLE), respectively.
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 .