用策略模型重构残基网络，预测折叠路径与速率
Towards protein folding pathways by reconstructing protein residue networks with a policy-driven model
- 基于特征状态设计节点选择与边恢复策略
- 对52个双态和21个多态蛋白折叠速率相关性超-0.83
- 恢复边的顺序或可作潜在折叠路径，适合结构生物学家
一种通过合适节点选择与边恢复策略重构蛋白质残基网络的方法，其数值结果与52个双态折叠蛋白和21个多态折叠蛋白的已发表折叠速率呈现强相关性（皮尔逊相关系数 < -0.83），在折叠家族层面亦表现显著。该成果源于先前提出的ND模型，现通过根据特征状态决定动作的策略进行扩展。结果表明，初始搜索点与当前状态（随机种子）对简单梯度上升法快速成功至关重要。合适的策略与随机种子共同构建了利于在ND框架内建模蛋白质折叠的有利环境，类比于蛋白质自然折叠所需的生理条件。值得关注的是，恢复边的序列可能构成合理的折叠路径，为此收集轨迹数据以供分析与模型进一步评估与发展。
原文摘要 · Abstract (English)
A method that reconstructs protein residue networks using suitable node selection and edge recovery policies produced numerical observations that correlate strongly (Pearson's correlation coefficient < -0.83) with published folding rates for 52 two-state folders and 21 multi-state folders; correlations are also strong at the fold-family level. These results were obtained serendipitously with the ND model, which was introduced previously, but is here extended with policies that dictate actions according to feature states. This result points to the importance of both the starting search point and the prevailing condition (random seed) for the quick success of policy search by a simple hill-climber. The two conditions, suitable policies and random seed, which (evidenced by the strong correlation statistic) setup a conducive environment for modelling protein folding within ND, could be compared to appropriate physiological conditions required by proteins to fold naturally. Of interest is an examination of the sequence of restored edges for potential as plausible protein folding pathways. Towards this end, trajectory data is collected for analysis and further model evaluation and development.
Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品；中文卡片由大模型生成，请以原文为准。