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Updated: May 15, 2025

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
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在S66数据集中的非对应相互作用的参考方法之间存在系统的差异

Benjamin X Shi1, Flaviano Della Pia1, Yasmine S Al-Hamdani2,3,4

  • 1Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.

The Journal of chemical physics
|April 9, 2025
PubMed
概括

量子扩散蒙特卡洛 (DMC) 和合集群理论[CCSD(T]显示了较大的系统在非共价相互作用中的差异. 在静电相互作用中,DMC结合更强,在分散中更弱,与相互作用比率相关.

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