用量子化学估算生物分子中的化学位移。
Using quantum chemistry to estimate chemical shifts in biomolecules.
机构信息
Dept. of Chemistry & Chemical Biology, Piscataway, NJ 08854, United States.
出版信息
Biophys Chem. 2020 Dec;267:106476. doi: 10.1016/j.bpc.2020.106476. Epub 2020 Sep 16.
Abstract
An automated fragmentation quantum mechanics/molecular mechanics approach (AFNMR) has shown promising results in chemical shift calculations for biomolecules. Sample results for ubiquitin, and an RNA hairpin and helix are presented, and used to recent directions in quantum calculations. Trends in chemical shift are stable with regards to change in density functional or basis sets, and the use of the small "pcSseg-0" basis, which was optimized for chemical shift prediction [1], opens the way to more extensive conformational averaging, which can often be necessary, even for fairly well-defined structures.
摘要
一种自动化碎片量子力学/分子力学方法（AFNMR）在生物分子化学位移计算方面显示出了很有前景的结果。本文展示了针对泛素、RNA 发夹和螺旋的计算示例，并讨论了量子计算的最新进展。化学位移的趋势在密度泛函或基组的变化方面是稳定的，而使用针对化学位移预测进行优化的小“pcSseg-0”基组[1]，为更广泛的构象平均开辟了道路，这对于即使是相当明确的结构通常也是必要的。
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