Structure Calculation
The experimentially determined restraints can be used as input for the structure calculation process. Researchers, using computer programs such as CYANA or XPLOR-NIH, attempt to satisfy as many of the restraints as possible, in addition to general properties of proteins such as bond lengths and angles. The algorithms convert the restraints and the general protein properties into energy terms, and thus tries to minimize the energy. The process results in an ensemble of structures that, if the data were sufficient to dictate a certain fold, will converge.
Read more about this topic: Nuclear Magnetic Resonance Spectroscopy Of Proteins
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