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An Application of QM/MM Simulation: The Second Protonation of Cytochrome P450

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Advance in Structural Bioinformatics

Part of the book series: Advances in Experimental Medicine and Biology ((AEMB,volume 827))

Abstract

The multiscale model strategy, hybrid quantum mechanics and molecular mechanics (QM/MM), has become more and more prevalent in the theoretical study of enzymatic reactions. It combines both the efficiency of the Newtonian molecular calculations and the accuracy of the quantum mechanical methods. Simulation using QM/MM multiscale model may be one of the most promising approaches that could further narrow the gap between the theoretical models and the real problems. It is capable of dealing with not only the conformational changes of biomacromolecules, but also the catalytic reactions. Herein, we reviewed some of our recent work to demonstrate the application of the QM/MM simulations in exploring the enzymatic reactions.

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Authors and Affiliations

  1. State Key Laboratory of Microbial Metabolism, College of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, China

    Peng Lian & Dongqing Wei

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  1. Peng Lian
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  2. Dongqing Wei
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Correspondence to Dongqing Wei .

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Editors and Affiliations

  1. Shanghai JiaoTong University, Shanghai, China

    Dongqing Wei

  2. Shanghai Jiao Tong University, Shanghai, China

    Qin Xu

  3. Shanghai Jiao Tong University, Shanghai, China

    Tangzhen Zhao

  4. Shanghai Jiao Tong University, Shanghai, China

    Hao Dai

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© 2015 Shanghai Jiaotong University Press, Shanghai and Springer Science+Business Media Dordrecht

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Lian, P., Wei, D. (2015). An Application of QM/MM Simulation: The Second Protonation of Cytochrome P450. In: Wei, D., Xu, Q., Zhao, T., Dai, H. (eds) Advance in Structural Bioinformatics. Advances in Experimental Medicine and Biology, vol 827. Springer, Dordrecht. https://doi.org/10.1007/978-94-017-9245-5_18

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