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Updated: Sep 9, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
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人工 の"無知"な 分子 を 用い て 化学 的 な 宇宙 探査

Thomas Gasevic1, Marcel Müller1, Jonathan Schöps1

  • 1Mulliken Center for Theoretical Chemistry, University of Bonn, 53115 Bonn, Germany.

Journal of chemical information and modeling
|September 2, 2025
PubMed
まとめ

私たちはMindlessGenを開発し MB2061のベンチマークセットに 多様な分子を作りました このセットは計算化学の方法に挑戦し,反応エネルギーの密度関数近似の傾向を明らかにします.

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