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Updated: Sep 19, 2025

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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基于蛋白质的QM-CGMM

Yi Sun1

  • 1Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, IL 60637, United States.

Journal of molecular graphics & modelling
|June 6, 2025
PubMed
概括

这项研究介绍了一种粗粒度分子力学 (CGMM) 方法,用于蛋白质骨干. 这种新的方法准确地捕捉了热力学特性,如自由能量障碍,以较低的计算成本.

关键词:
有粗粒度的粗粒度.增强采样 提升采样平均力力量的潜力.热力学一致性 热力学一致性

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