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Updated: Jul 9, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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QMrebind:通过里程碑式的模拟,将量子力学力场重定量化纳入连接体结合部位,以改善药物标动力学

Anupam Anand Ojha1, Lane William Votapka1, Rommie Elizabeth Amaro2

  • 1Department of Chemistry and Biochemistry, University of California San Diego La Jolla California 92093 USA.

Chemical science
|November 29, 2023
PubMed
概括

我们介绍QMrebind,这是一个新的软件,用于增强受体-连接体结合模拟. 这种方法通过将量子力学纳入力场来提高预测药物解结动力学 (koff) 的准确性.

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