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QM/MM through the 1990s: The First Twenty Years of Method Development and Applications

Authors

  • Meiyi Liu,

    1. State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China)
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  • Yingjie Wang,

    1. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis MN 55455 (USA)
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  • Yakun Chen,

    Corresponding author
    1. State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China)
    • Yakun Chen, State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China)===

      Martin J. Field, Institut de Biologie Structrale, CEA, CNRS, umr5075, Université Joseph Fourier - Grenoble I, 6 rue Jules Horowitz, 38000 Grenoble (France)===

      Jiali Gao, State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China)===

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  • Martin J. Field,

    Corresponding author
    1. Institut de Biologie Structrale, CEA, CNRS, umr5075, Université Joseph Fourier - Grenoble I, 6 rue Jules Horowitz, 38000 Grenoble (France)
    • Yakun Chen, State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China)===

      Martin J. Field, Institut de Biologie Structrale, CEA, CNRS, umr5075, Université Joseph Fourier - Grenoble I, 6 rue Jules Horowitz, 38000 Grenoble (France)===

      Jiali Gao, State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China)===

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  • Jiali Gao

    Corresponding author
    1. State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China)
    2. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis MN 55455 (USA)
    • Yakun Chen, State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China)===

      Martin J. Field, Institut de Biologie Structrale, CEA, CNRS, umr5075, Université Joseph Fourier - Grenoble I, 6 rue Jules Horowitz, 38000 Grenoble (France)===

      Jiali Gao, State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China)===

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Abstract

The 2013 Nobel Prize in Chemistry was awarded to the authors of the first two publications utilizing the concept of combined quantum mechanical and molecular mechanical (QM/MM) methods. In celebrating this great event in computational chemistry, we review the early development of combined QM/MM techniques and the associated events that took place through the mid-1990s. We also offer some prospects for the future development of quantum mechanical techniques for macromolecular systems.

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