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  2. Katchalski-Katzir algorithm - Wikipedia

    en.wikipedia.org/wiki/Katchalski-Katzir_algorithm

    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.

  3. Glide (docking) - Wikipedia

    en.wikipedia.org/wiki/Glide_(docking)

    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.

  4. Macromolecular docking - Wikipedia

    en.wikipedia.org/wiki/Macromolecular_docking

    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.

  5. Docking (molecular) - Wikipedia

    en.wikipedia.org/wiki/Docking_(molecular)

    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.

  6. MacroModel - Wikipedia

    en.wikipedia.org/wiki/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]

  7. Desmond (software) - Wikipedia

    en.wikipedia.org/wiki/Desmond_(software)

    www.deshawresearch.com /resources _desmond.html, schrodinger.com /desmond Desmond is a software package developed at D. E. Shaw Research to perform high-speed molecular dynamics simulations of biological systems on conventional computer clusters .

  8. Quantum tunnelling - Wikipedia

    en.wikipedia.org/wiki/Quantum_tunnelling

    V is the potential energy of the particle (measured relative to any convenient reference level), E is the energy of the particle that is associated with motion in the x-axis (measured relative to V), M(x) is a quantity defined by V(x) − E, which has no accepted name in physics.

  9. Comparison of software for molecular mechanics modeling

    en.wikipedia.org/wiki/Comparison_of_software_for...

    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