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Updated: Jan 20, 2026

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
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Published on: January 26, 2024

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对基于皮佩拉津的质的计算方法的符合性偏好和基准测试

David A Rincón1, Ewelina Zaorska1, Maura Malinska1

  • 1Faculty of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland.

ACS omega
|January 19, 2026
PubMed
概括

这项研究对计算方法进行了基准测试,用于预测皮佩拉津环形状,这对于药物设计至关重要. 像M06-2X/cc-pVDZ这样的现代密度功能理论 (DFT) 方法为建模这些重要的药物支架提供了最佳的准确性和效率.

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