使用多式扩散变压器生成功能性和多态蛋白质
Bowen Jing1, Anna Sappington1,2, Mihir Bafna1
1Massachusetts Institute of Technology.
bioRxiv : the preprint server for biology
|September 15, 2025
概括
研究人员开发了一种新的蛋白质设计工具ProDiT. 这种多式扩散模型通过统一序列和结构来产生多样化,功能性蛋白质,解决生物工程中的一个关键挑战.
科学领域:
- 生物化学 生物化学
- 计算生物学 计算生物学
- 蛋白质工程是指蛋白质工程.
背景情况:
- 设计具有自然复杂性的功能性蛋白质仍然是一个重大挑战.
- 现有的生成模型在创造具有特定功能属性的蛋白质方面存在局限性.
研究的目的:
- 推出ProDiT,一个用于大规模功能性蛋白质设计的多式传播模型.
- 为增强蛋白质生成统一序列和结构建模.
- 能够设计具有多个功能状态和特定效应因子反应的蛋白质.
主要方法:
- ProDiT在21400万个蛋白质的数据集上进行了训练,其中包括序列,3D结构和注释.
- 该模型采用多模式扩散方法,集成序列和结构信息.
- 开发了一个扩散采样协议,以设计具有多个功能状态的蛋白质.
主要成果:
- ProDiT产生多种多样的新型蛋白质,保留了必不可少的活性和结合部位模式.
- 该模型可以根据广泛的分子功能进行条件化,涵盖465个基因本体学术语.
- 酶活性位点被效应器成功地支架和全性失活,证明了多状态设计能力.
结论:
- ProDiT代表了蛋白质设计的重大进步,能够在规模上产生功能性蛋白质.
- 该模型解决了以前其他生成方法无法访问的设计规格.
- ProDiT扩展了蛋白质设计工具包的功能,用于未来的研究和应用.
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