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Updated: Mar 11, 2026

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CHARMM-GUI混合ML/MM构建器用于混合机器学习和分子机械建模和模拟

Florence Szczepaniak1, Donghyuk Suh1, Wonpil Im1

  • 1Department of Biological Sciences, Lehigh University, Bethlehem, Pennsylvania 18015, United States.

Journal of chemical information and modeling
|March 9, 2026
PubMed
概括

新的CHARMM-GUI软件可以实现蛋白质 - 连接体复合体的混合机器学习/分子力学 (ML/MM) 模拟. 这种方法使用神经网络潜力 (NNP) 以降低计算成本进行准确的配体建模.

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