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分布和多分子轨迹的分子潜空间模拟器.

Michael S Jones1, Zachary A McDargh2, Rafal P Wiewiora3

  • 1Pritzker School of Molecular Engineering, The University of Chicago, 5640 South Ellis Avenue, Chicago, Illinois 60637, United States.

The journal of physical chemistry. A
|June 14, 2023
PubMed
概括

隐藏空间模拟器 (LSS) 通过分析缓慢的动态来实现扩展的分子模拟. 这项研究增强了对PROTAC和DNA等复杂系统的LSS,有效地生成准确的长轨迹.

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