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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.
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
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 ]
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.
schrodinger.com Schrödinger, Inc. is an international scientific software and biotechnology company that specializes in developing computational tools and software for drug discovery and materials science.
Jaguar is a computer software package used for ab initio quantum chemistry calculations for both gas and solution phases. [1] It is commercial software marketed by the company Schrödinger . The program was originated in research groups of Richard Friesner and William Goddard and was initially called PS-GVB (referring to the so-called ...