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Updated: May 27, 2025

Covalent Fragment Screening Using the Quantitative Irreversible Tethering Assay
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基于碎片分子轨道方法的非共价相互作用可视化的分解分析

Dmitri G Fedorov1, Diego Inostroza2, Bastien Courbiere2,3

  • 1Research Center for Computational Design of Advanced Functional Materials (CD-FMat), National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba 305-8568, Japan.

Journal of chemical theory and computation
|February 19, 2025
PubMed
概括

碎片分子轨道 (FMO) 方法揭示了极化和电荷转移如何驱动非共价相互作用 (NCI). 这种快速的FMO/NCI方法为分子结合提供了新的见解,特别是在蛋白质等复杂系统中.

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