Combined fragment-based machine learning force field with classical force field and its application in the NMR calculations of macromolecules in solutions?

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DOI:10.1039/D2CP02192G
作者：Kang Liao, Shiyu Dong, Zheng Cheng, Wei Li and Shuhua Li
文献类型：期刊论文
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Abstract：We have developed a combined fragment-based machine learning (ML) force field and molecular mechanics (MM) force field for simulating the structures of macromolecules in solutions, and then

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