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Interactive visualization of electron density slices
Author(s) -
Maia Filipe R. N. C.,
DeLano Warren,
Szöke Abraham,
Van Der Spoel David
Publication year - 2005
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889805008289
Subject(s) - visualization , electron density , computer science , tracing , electron , interactive visualization , resolution (logic) , computer graphics (images) , computational science , physics , data mining , artificial intelligence , quantum mechanics , operating system
A new tool has been developed to aid in the visualization of electron density in crystals or from quantum chemistry calculations. It displays the fine details of the electron density on a plane and the three‐dimensional model of the molecule at the same time. The program enables the user to examine the details of weak or irregular features. Such features frequently occur in low‐resolution maps, where they determine the correct tracing of a protein backbone. In high‐resolution maps, solvent regions are difficult or impossible to observe using isosurfaces. The tool has been integrated into an existing molecular visualization package ( PyMol ) making it possible to observe and interact both with a structure model and the electron density slices freely, simultaneously and independently. This visualization model fills a gap in the visualization methods available to crystallographers and others who work with electron density maps.