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Saturday, November 27, 2010

What kinds of molecules can RasMol display?:Gcufbioinfo

RasMol can display any molecule for which a 3-dimensional structure is available. 3D structures have not been determined for many molecules of great interest; these, RasMol cannot display.
In order to display a molecule, RasMol needs a data file called an atomic coordinate file. This data file specifies the position of every atom in the molecule, as cartesian coordinates X, Y, and Z.
Three-dimensional structures can be predicted for many small molecules, but must be determined empirically for macromolecules. The most common method for determining structure is X-ray diffraction analysis of a crystal. Nuclear magnetic resonance (NMR) can also be used. Some structures are available only as theoretical models, often based on related molecules for which empirical structures have been determined.

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