category
bioRxiv
date
Feb 20, 2026
slug
status
Published
summary
创新点包括:1) 采用多种子分子动力学策略生成270万几何优化构象;2) 首次提供1370万能量评估和550万相似性注释;3) 构建从非天然到近天然状态的连续构象景观;4) 开发基准框架和交互分析平台。
tags
蛋白质组学
type
Post

📄 原文题目

ProteinConformers: large-scale and energetically profiled descriptions of protein conformational landscapes

🔗 原文链接

💡 AI 核心解读

创新点包括:1) 采用多种子分子动力学策略生成270万几何优化构象;2) 首次提供1370万能量评估和550万相似性注释;3) 构建从非天然到近天然状态的连续构象景观;4) 开发基准框架和交互分析平台。

📝 英文原版摘要

Modeling protein conformational landscapes is essential for understanding dynamics, allostery, and drug discovery, yet existing resources lack diverse conformational coverage, energetic annotations, or benchmarking standards. ProteinConformers (https://zhanggroup.org /ProteinConformers) provides 2.7 million geometry-optimized conformations generated with a multi-seed molecular dynamics strategy, paired with 13.7 million energy evaluations and 5.5 million similarity annotations. It delivers continuous landscapes from non-native to near-native states, benchmarking framework for multi-conformation generators, and an interactive analysis platform.
作者更正:单细胞多组学检测DNA甲基化和组蛋白修饰重建表观基因组维持的动态一种内质网滞留基序控制hERG1a/1b异源四聚体的化学计量比
Loading...