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Updated: May 15, 2025

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
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以量子力学为基础的采矿最小算法计算蛋白质-连接体结合的自由能量

Megan Schlinsog1, Tosaporn Sattasathuchana2, Peng Xu1

  • 1Department of Chemistry, Iowa State University and Ames National Laboratory, Ames, Iowa 50014, United States.

Journal of chemical theory and computation
|April 9, 2025
PubMed
概括

一种新的蛋白质连接体QM-VM2方法通过将分子力学与量子力学相结合,准确地预测结合的自由能量. 这种方法改进了以前的方法,为药物发现和非目标活动查提供了可扩展的解决方案.

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