Computational Strategies

Because proteins typically consist of more than a thousand atoms that are restrained by thousands of experimentally determined NOE restraints in conjunction with stereochemical and steric conditions, it is in general neither feasible to do an exhaustive search of allowed conformations nor to find solutions by interactive model building. In practice, as mentioned in the previous section, the calculation of a molecular structure is performed by minimizing the target function that represents the agreement between a conformation and a set of experimentally derived restraints. In the following section, a step-by-step description of structure calculation is provided using the most widely used XPLOR protocol.

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