贯穿20世纪90年代的量子力学/分子力学方法：方法发展与应用的头二十年
QM/MM through the 1990s: The First Twenty Years of Method Development and Applications.
作者信息
Liu Meiyi, Wang Yingjie, Chen Yakun, Field Martin J, Gao Jiali
机构信息
State Key Laboratory of Theoretical and Computational Chemistry, Theoretical Chemistry Institute, Jilin University, Changchun, Jilin Province (China).
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis MN 55455 (USA).
出版信息
Isr J Chem. 2014 Aug;54(8-9):1250-1263. doi: 10.1002/ijch.201400036. Epub 2014 Jul 31.
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.
摘要
2013年诺贝尔化学奖授予了最早运用量子力学与分子力学相结合（QM/MM）方法概念的两篇论文的作者。在庆祝计算化学这一重大事件之际，我们回顾了QM/MM组合技术的早期发展以及直至20世纪90年代中期所发生的相关事件。我们还对用于大分子系统的量子力学技术的未来发展提供了一些展望。
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