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Updated: Jul 15, 2025

Determination of the Gas-phase Acidities of Oligopeptides
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Determination of the Gas-phase Acidities of Oligopeptides

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在化合物中的基本pK值的可靠和准确的预测:作为一个案例研究,在超分子系统中的pK转移

Jackson J Alcázar1, Alessandra C Misad Saide2, Paola R Campodónico3

  • 1Centro de Química Médica, Universidad del Desarrollo, Av.Plaza 680, 7780272, Santiago, RM, Chile. jackson.alcazar@udd.cl.

Journal of cheminformatics
|September 28, 2023
PubMed
概括

一个新的定量结构-活性关系 (QSAR) 模型准确地预测了化合物的酸解离常数 (pK). 这种方法提高了药物设计和超分子化学,为各种分子结构提供可靠的预测.

关键词:
酸性 酸性 酸性黄瓜比图里尔斯 (Cucurbiturils) 是一种植物.在 DFT 方面,它是最重要的.在QSAR中使用QSAR.量子描述符是一个量子描述符.

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