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Updated: Jun 7, 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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リボヌクレオチド還元酵素の量子力学/分子力学自由エネルギーシミュレーションにおける核量子効果

Mathew Chow1, Clorice R Reinhardt2, Sharon Hammes-Schiffer1,3

  • 1Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.

Journal of the American Chemical Society
|November 20, 2024
PubMed
まとめ

この研究は DNA合成に不可欠な リボヌクレオチド還元酵素の量子効果をシミュレートする 新しい方法を導入しています これらの量子効果が 酵素の反応障壁と動力学に どのように影響するかを明らかにしました

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