Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-dependent 
Acetylene Hydratase

Liao, Rong-Zhen; Thiel, Walter

doi:10.1021/ct3000684

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Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-dependent Acetylene Hydratase

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Liao, Rong-Zhen
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel, Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Liao, R.-Z., & Thiel, W. (2012). Comparison of QM-Only and QM/MM Models for the Mechanism of Tungsten-dependent Acetylene Hydratase. Journal of Chemical Theory and Computation, 8(10), 3793-3803. doi:10.1021/ct3000684.

Cite as: https://hdl.handle.net/11858/00-001M-0000-000E-E6C9-D

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