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Updated: Jun 21, 2025

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用神经网络潜能纠正力场基于溶解的自由能量的见解和挑战.

Johannes Karwounopoulos1,2, Zhiyi Wu3, Sara Tkaczyk4,5

  • 1Faculty of Chemistry, Institute of Computational Biological Chemistry, University Vienna, Währingerstr. 17, 1090 Vienna, Austria.

The journal of physical chemistry. B
|July 8, 2024
PubMed
概括

我们探索了使用神经网络潜力 (NNP) 与分子力学 (MM) 来改进绝对溶解自由能量 (ASFE) 计算. 虽然整体准确度没有显著变化,但具有挑战性的分子子集在错误指标上略有改善.

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