Molecular Mechanics Studies of Reactions

Since it is a non-quantum mechanical method, molecular mechanics is not intrinsically well suited to treating reaction mechanisms other than reactions that are simply conformational changes. That is, it would be completely unreasonable to study a bond-breaking process using a standard molecular mechanics package, because the method was not at all parameterized to treat bond-broken structures. Similarly, we might expect that an insufficient data base would exist to allow the development of reliable molecular mechanics parameters for reactive intermediates. Nevertheless, in some specific cases the method has been applied successfully to the evaluation of reaction mechanisms. 

These rearrangements are not solely of academic interest. The facile synthesis of the ada-mantyl ring system made possible the development of 1-aminoadamantane, known also as Symmetrel , which has been used for the treatment of influenza A virus and perhaps Parkinson s disease. 

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