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[通过新型分子动力学方法开发膜透系数]

Ryuhei Harada1, Yuki Mitsuta2, Yasuteru Shigeta1

  • 1Center for Computational Sciences, University of Tsukuba.

Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan
|May 1, 2024
PubMed
概括

这项研究引入了一种新的混合增强采样方法,结合并列级联选择分子动力学 (PaCS-MD) 和异常洪水 (OFLOOD),以有效地研究罕见的生物事件,如膜透.

科学领域:

  • 计算化学计算化学
  • 生物物理学的生物物理.
  • 分子建模分子建模
关键词:
增强的采样方法 增强的采样方法分子动力学模拟模拟量子化学计算的量子化学计算

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