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Updated: Jul 25, 2025

NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
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通过一种新的多分子碎片拦截方法对药物分子进行波振动频率模拟

Linjie Wang1, Pengtu Zhang1, Yali Geng1

  • 1School of Chemical Engineering, Shandong Institute of Petroleum and Chemical Technology, Dongying 257061, China.

Molecules (Basel, Switzerland)
|June 28, 2023
PubMed
概括

一种新的多分子碎片方法准确地模拟了菲纳斯特,拉米武丁和雷帕格林的振动频率. 这种计算方法为制药分析提供了比传统的单分子和中分子模型更好的准确性.

关键词:
在 DFT 方面,它是最重要的.红外光谱学是红外光谱学.分子建模分子建模多分子碎片的拦截.

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