molecular graphics


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molecular graphics

[mə′lek·yə·lər ′graf·iks]
(physical chemistry)
The use of computer graphics to display and manipulate chemical structures with sufficient accuracy that bond distances and angles may be displayed and reported and it is possible to dock or fit together two or more molecules. Also known as graphics-based molecular modeling.
References in periodicals archive ?
Rod Hubbard has been an academic at York for over 35 years working with methods for analysis and exploitation of protein structure, developing molecular graphics and modelling methods in the 1980s and building Structural Biology at York during the 1980s and 1990s.
Case, "Automatic atom type and bond type perception in molecular mechanical calculations," Journal of Molecular Graphics and Modelling, vol.
A Molecular Graphics Laboratory (MGL) tool [10] was used for the visualization and analysis of molecular structures.
Maigret, "MetaMol: high-quality visualization of molecular skin surface," Journal of Molecular Graphics and Modelling, vol.
An open-source molecular graphics system (Pymol, version 1.3d [23]) was used to visualize amino acid interactions.
Molecular graphics were performed using VMD Software (Humphrey et al., 1996) and PyMOL (The PyMOL Molecular Graphics System, Version 1.5.0.4 Schrodinger, LLC)
Graficos generados mediante Pymol (The PyMOL Molecular Graphics System, Version 1.7.4 Schrodinger, LLC - open-source), y Ligplot (Wallace A C, Laskowski R A, Thornton J M (1996).
Results from the AutoDock run were analyzed using molecular graphics laboratory (MGL) tools [20] and the best conformation with least binding energy interaction was analyzed using [Ligplot.sup.+] [21].
Liu, "Molecular dynamics simulations of the coenzyme induced conformational changes of Mycobacterium tuberculosis L-alanine dehydrogenase," Journal of Molecular Graphics and Modelling, vol.
Jagarlapudi, "Pharmacophore modeling and virtual screening studies to design some potential histone deacetylase inhibitors as new leads," Journal of Molecular Graphics and Modelling, vol.
Chen, "Computational screening and design of Traditional Chinese Medicine (TCM) to block phosphodiesterase-5," Journal of Molecular Graphics and Modelling, vol.

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