| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394862 | Computational and Theoretical Chemistry | 2012 | 7 Pages |
Abstract
⺠QM/MM studies the reaction mechanism of human brain aspartoacylase. ⺠The reaction proceeds via a promoted-water pathway, not an anhydride mechanism. ⺠The reaction barrier is in excellent agreement with experimental observation. ⺠The Zn2+ activates the water nucleophile and stabilizes the transition state. ⺠The Arg63 serves as an oxyanion hole stabilizing the transition state.
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Authors
Chenghua Zhang, Xiaoqiang Liu, Ying Xue,