通过密度函数理论理解结构-活性关系:一种简单的方法预测金属酶碎片类抑制剂的相对结合自由能量

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Updated: Jul 25, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

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Silvana Vasile1, Katarina Roos1

  • 1Department of Cell and Molecular Biology, Uppsala University, Uppsala 751 23, Sweden.

ACS omega
|June 26, 2023
PubMed
概括

开发新的金属酶抑制剂至关重要. 密度函数理论 (DFT) 准确地预测了金属酶抑制剂的结合自由能量,有助于疾病的药物设计.

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