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:NotionNext
- 链接:https://tangly1024.com/article/30e48bd6-1f96-819a-8eb5-e73577d9dbb6
- 声明:本文采用 CC BY-NC-SA 4.0 许可协议,转载请注明出处。
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