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Updated: Mar 16, 2026

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
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Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

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自由能量计算方法基于人工智能预测的各种蛋白质构造的增强采样.

Toma Aoki1, Ryuhei Harada2

  • 1School of Life and Environmental Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-0821, Japan.

The journal of physical chemistry letters
|March 14, 2026
PubMed
概括

人工智能 (AI) 模型预测蛋白质结构,帮助分子动力学模拟. 人工智能辅助异常值FLOODing (OFLOOD) 有效计算蛋白质自由能量景观,验证人工智能预测的结构.

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A limited set of protein domains often duplicate and recombine during evolution. These domains can be organized in different combinations to...
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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
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