Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase

Rong-Zhen Liao, Walter Thiel. Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase. Journal of Computational Chemistry, 34(27):2389-2397, 2013. [doi]

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