Department of Chemistry and Biochemistry, University of California, Los Angeles, California.
J Comput Chem. 2019 Oct 30;40(28):2509-2515. doi: 10.1002/jcc.26023. Epub 2019 Jul 7.
The distortion/interaction activation strain (DIAS) analysis is a powerful tool for the investigation of energy barriers. However, setup and data analysis of such a calculation can be cumbersome and requires lengthy intervention of the user. We present autoDIAS, a python tool for the automated setup, performance, and data extraction of the DIAS analysis, including automated detection of fragments and relevant geometric parameters. © 2019 Wiley Periodicals, Inc.
扭曲/相互作用激活应变（DIAS）分析是研究能垒的有力工具。然而，这种计算的设置和数据分析可能很繁琐，并且需要用户长时间的干预。我们介绍了 autoDIAS，这是一个用于 DIAS 分析的自动化设置、性能和数据提取的 Python 工具，包括自动检测片段和相关几何参数。© 2019 威利父子公司
