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QM/MM through the 1990s: The First Twenty Years of Method Development and Applications |
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| Authors: | Meiyi Liu Yingjie Wang Yakun Chen Martin J. Field Jiali Gao |
| Affiliation: | 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);3. Institut de Biologie Structrale, CEA, CNRS, umr5075, Université Joseph Fourier - Grenoble I, 6 rue Jules Horowitz, 38000 Grenoble (France) |
| 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. |
| Keywords: | biomolecular interactions computational chemistry electronic structure molecular mechanics quantum mechanics |