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How are 3D geometries generated within the P450 models?

Tuesday, 29 September 2009 21:38
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Initial 3D geometries are generated using Corina (developed by Molecular Networks) and these are then optimised further within MOPAC97. Unconstrained geometries are used, as experimental analysis has shown that the results are relatively insensitive to the geometry provided a good local minimum is used.

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