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Updated: Jun 16, 2025

Measuring Biomolecular DSC Profiles with Thermolabile Ligands to Rapidly Characterize Folding and Binding Interactions
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准约束状态作为相对约束自由能量的预测器

Álvaro Serrano-Morrás1, Yvonne Westermaier1, Maciej Majewski1

  • 1Facultat de Farmàcia and Institut de Biomedicina, Universitat de Barcelona, Av. Joan XXIII, 27-31, Barcelona 08028, Spain.

Journal of chemical information and modeling
|May 20, 2025
PubMed
概括

动态解 (DUck) 比传统方法更有效地预测相对结合的自由能量 (ΔΔGbind). 这种更快的方法可以准确地识别活动悬崖,并且可以与药物设计中的计算密集的化学转换相比较.

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Conserved Binding Sites

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The spontaneity of a process depends upon the temperature of the system. Phase transitions, for example, will proceed spontaneously in one direction or the other depending upon the temperature of the substance in question. Likewise, some chemical reactions can also exhibit temperature-dependent spontaneities. To illustrate this concept, the equation relating free energy change to the enthalpy and entropy changes for the process is considered:
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