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Updated: Jul 17, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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反应式对接:一种用于对反应性物种进行高通量虚拟选的计算方法

Giulia Bianco1, Matthew Holcomb1, Diogo Santos-Martins1

  • 1Department of Integrative Structural and Computational Biology, Scripps Research Institute, 10550 N. Torrey Pines, La Jolla, California 92037-1000, United States.

Journal of chemical information and modeling
|August 28, 2023
PubMed
概括

这项研究正式制定了反应性对接协议,以预测小分子-宏分子反应. 改进的方法准确地预测了修改后的残留物,并有助于在药物设计中进行虚拟查.

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Patch Clamp01:18

Patch Clamp

Many fundamental cell functions such as muscle contraction and nerve transmission rely on the electrical signals produced by the movement of positively and negatively charged ions across the cell membrane. One competent method to record current flowing across the whole cell or single ion channel is the patch-clamp technique.
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