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使用概念 DFT 和分子建模工具探索生物活性的反应性景观

Norma Flores-Holguín1, Juan Frau2, Daniel Glossman-Mitnik1

  • 1Laboratorio Virtual NANOCOSMOS, Departamento de Medio Ambiente y Energía, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Complejo Industrial Chihuahua, Chihuahua, Chih 31136, Mexico.

Computational biology and chemistry
|July 9, 2025
PubMed
概括

概念密度功能理论 (CDFT) 有助于理解像阿比西丁这样的生物活性的化学反应性,pKa和LogP. 这项研究支持它们作为药物候选药物的潜力.

关键词:
亚比西丁 (apicidin) 是一种可怕的药物.在CJ-15208中使用.克拉米多素的使用方法概念性 DFT 的概念.在 DFT 方面,它是最重要的.时间LogP 时间LogP治疗性类的治疗性类.在pKa pKa pKa

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