Subarna Sasmal1, Martin McCullagh2, Glen M Hocky1

  • 1Department of Chemistry and Simons Center for Computational Physical Chemistry, New York University, New York, New York 10003, United States.

概括

改善生物分子采样的集体变量 (CV) 是至关重要的. 本研究提出了一种代方法,使用增强的采样数据来改进形状GMM和posLDA,从而实现更好的构造过渡采样和自由能量表面收.

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Systematic Sampling Method01:17

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