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Pseudobond ab initio QM/MM approach and its applications to enzyme reactions

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Abstract

This perspective article mainly focuses on the development and applications of a pseudobond ab initio QM/MM approach to study enzyme reactions. The following aspects of methodology development are discussed: the approaches for the QM/MM covalent boundary problem, an efficient iterative optimization procedure, the methods to determine enzyme reaction paths, and the approaches to calculate free energy change in enzyme reactions. Several applications are described to illustrate the capability of the methods. Finally, future directions are discussed.

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  1. Department of Chemistry, New York University, New York, NY, 10003, USA

    Yingkai Zhang

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  1. Yingkai Zhang
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Zhang, Y. Pseudobond ab initio QM/MM approach and its applications to enzyme reactions. Theor Chem Acc 116, 43–50 (2006). https://doi.org/10.1007/s00214-005-0008-x

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  • DOI: https://doi.org/10.1007/s00214-005-0008-x

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