Perspective: Computer simulations of long time dynamics
Perspective: Computer simulations of long time dynamics
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DOI：
10.1063/1.4940794
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发表时间：
2016-02-14
影响因子：
4.4
通讯作者：
Elber, Ron
中科院分区：
文献类型：
--
作者：
Elber, Ron
复杂分子事件的原子细节计算机模拟吸引了该领域许多研究人员的想象力，因为它提供了化学、生物和物理过程的全面信息。然而，这些模拟的最大限制之一是时间尺度。可以直接模拟的物理时间尺度太短，无法解决许多有趣和重要的分子事件。在过去的十年中，在不同的方向（理论、软件和硬件）取得了显著的进步，显著地扩展了这些技术的能力和准确性。这一观点描述并批判性地审视了其中的一些进步。(C) 2016 AIP出版有限责任公司
Atomically detailed computer simulations of complex molecular events attracted the imagination of many researchers in the field as providing comprehensive information on chemical, biological, and physical processes. However, one of the greatest limitations of these simulations is of time scales. The physical time scales accessible to straightforward simulations are too short to address many interesting and important molecular events. In the last decade significant advances were made in different directions (theory, software, and hardware) that significantly expand the capabilities and accuracies of these techniques. This perspective describes and critically examines some of these advances. (C) 2016 AIP Publishing LLC.