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Updated: Jun 28, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
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"飞行中":如何可靠地和自动地描述和构建潜在能量表面

Mahdi Aarabi1, Ankit Pandey1, Bill Poirier1

  • 1Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas, USA.

Journal of computational chemistry
|April 18, 2024
PubMed
概括

本研究介绍了一种重新设计的计算代码,用于探索分子潜在能量表面 (PES) 和构建新的表面. 该方法有效地绘制了相关的配置空间,有助于识别反应路径和分子结构.

关键词:
自动 PES 建设全球 PES 绘制地图在飞行上.潜在的能量 表面施工 建筑物过渡状态是过渡状态.

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