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Updated: Jun 16, 2026

Fully Autonomous Characterization and Data Collection from Crystals of Biological Macromolecules
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在埃斯帕洛马启用可重复工作流中验证结合性宏分子的结构预测

Madilyn E Paul1, Chris D Jones1, Eric Jankowski1

  • 1Micron School of Materials Science and Engineering, Boise State University, Boise, ID 83725, USA.

International journal of molecular sciences
|January 25, 2025
PubMed
概括

在MoSDeF工具中的Espaloma力场参数化使有机分子的分子动力学模拟成为可能. 对于自动选,ESP-UA显示出有希望的结果,比OPLS-UA更好地匹配实验数据,用于远程订单.

关键词:
有机半导体有机半导体聚合物和巨分子科学科学聚合物科学 聚合物科学

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