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Updated: Jul 6, 2025

Author Spotlight: Streamlining Protein Target Prediction and Validation via Molecular Docking and CETSA
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使用机器学习超越潜在能量表面对化学反应性的基准测试

Xingyi Guan1,2, Joseph P Heindel1,2, Taehee Ko3

  • 1Kenneth S. Pitzer Theory Center and Department of Chemistry, Berkeley, CA, USA.

Nature computational science
|January 4, 2024
PubMed
概括

机器学习模型现在可以更有效地预测燃烧的能量和力. 一个新的数据策略提高了准确性,并降低了反应化学模拟的计算成本.

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Kinetics describes the rate and path by which a reaction occurs. In contrast, thermodynamics deals with state functions and describes the properties, behavior, and components of a system. It is not concerned with the path taken by the process and cannot address the rate at which a reaction occurs. Although it does provide information about what can happen during a reaction process, it does not describe the detailed steps of what appears on an atomic or a molecular level. On the other hand,...
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The thermodynamic equilibrium constant is more accurately defined in terms of activity rather than concentration.
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