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Updated: Jul 16, 2025

Unraveling Entropic Rate Acceleration Induced by Solvent Dynamics in Membrane Enzymes
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在使用元动力学的基本胰腺素抑制剂中,自由能量景观和芳香环翻转率估计

Mandar Kulkarni1, Pär Söderhjelm1

  • 1Division of Biophysical Chemistry, Lund University, Chemical Center, 22100 Lund, Sweden.

Journal of chemical theory and computation
|September 12, 2023
PubMed
概括

这项研究使用罕见的元动力学来分析蛋白质芳香侧链环翻转. 添加一个互补的集体变量提高了分类快速和慢速环翻的准确性.

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