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Updated: Jan 29, 2026

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从分子动力学模拟中计算解离常数,对大压力波动进行校正 - - 水糖素对其基质甘油具有很高的亲和力

Md Mohsin1, Hans R Loja2, Liao Y Chen1

  • 1Department of Physics, The University of Texas at San Antonio, One UTSA Circle, San Antonio, TX 78249, USA.

Biomolecules
|January 28, 2026
PubMed
概括

分子动力学 (MD) 模拟显示了很大的压力波动,影响了连接体-蛋白结合亲和力. 基于统计热力学的新校正因子准确计算了甘油-水甘油结合亲和力,揭示了以前低估的高亲和力.

关键词:
亲和力是一种亲和力.这是一种水性甘油.分子动力学分子动力学

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