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Updated: Sep 8, 2025

X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050
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X-Ray Crystallography to Study the Oligomeric State Transition of the Thermotoga maritima M42 Aminopeptidase TmPep1050

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在有机晶体结构预测中服陶托梅里斯

Cody J Perry1, Sebastian A Ramos1, Maria C Phelps1

  • 1Department of Chemistry, University of California Riverside, Riverside, California 92521, United States.

Journal of the American Chemical Society
|July 18, 2025
PubMed
概括

密度函数理论 (DFT) 模型无法预测分体晶体多态的能量,影响药物配方的开发. 一种新的混合DFT方法与合集群理论纠正相结合,提高了准确性,揭示了现有的梅本达晶体结构分析中的错误.

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