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WeTICA:以定向搜索加权集团为基础的增强采样方法,用于估计在缩小维空间中的罕见事件动力学

Sudipta Mitra1, Ranjit Biswas1, Suman Chakrabarty1

  • 1Department of Chemical and Biological Sciences, S. N. Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata 700106, India.

The Journal of chemical physics
|January 15, 2025
PubMed
概括

我们开发了一种新的无容器加权合集 (WE) 模拟方法WeTICA,以高效地估计罕见事件动力学. 这种方法精确计算了蛋白质展开时间,与传统方法相比,模拟工作量大大减少.

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