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Updated: Jun 24, 2025

Simultaneous Affinity Enrichment of Two Post-Translational Modifications for Quantification and Site Localization
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Simultaneous Affinity Enrichment of Two Post-Translational Modifications for Quantification and Site Localization

Published on: February 27, 2020

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TS工具:基于文本反应SMILES输入的转变状态的快速和自动定位

Thijs Stuyver1

  • 1Ecole Nationale Supérieure de Chimie de Paris, Université PSL, CNRS, Institute of Chemistry for Life and Health Sciences, Paris, France.

Journal of computational chemistry
|June 8, 2024
PubMed
概括

TS-tools是一个新的Python包,用于使用反应SMILES进行自动化过渡状态 (TS) 搜索. 它在常见反应中以低计算成本达到95%的成功率,在复杂的路径中具有强大的性能.

关键词:
在 DFT 方面,它是最重要的.斯米莱斯 (SMILES) 是一个有趣的小孩.自动化自动化自动化自动化过渡状态是过渡状态.一个XTB的XTB.

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