DO NOT start work on Part B until you are told to begin. Then, open your booklet to Part B and carefully tear out the green insert. In this section of the examination, there is some choice as to which questions to answer. After you have completed the examination, you MUST circle the...
Five general aspects are important in a QM/MM calculation on an enzyme: 1. Choice of the QM method. 2. Choice of the MM force field (including the MM parameters for the QM region). 3. Partitioning of the system into QM and MM regions with due attention paid to any chemical bonds ...