相关数据集
compsciencelab/mdCATH
mdCATH数据集包含5,398个CATH域的全原子系统，使用最先进的经典力场建模，并在五个温度（从320 K到450 K）下进行五次模拟。数据集的大小包括134,950条轨迹、62.6毫秒的总采样时间、11,671,592个原子、740,813个氨基酸、464纳秒的平均轨迹长度、2,162个原子的平均系统大小、137个氨基酸的平均域长度以及3.3 TB的总文件大小。
Hugging Face2024-11-30 更新560
AlphaFold_ab_initio iterative structure predictions sub trajs for faster download
PDB ids start from 1 (1-50). Check related biorxiv preprint: AlphaFold2 knows some protein folding principles; DOI: https://doi.org/10.1101/2024.08.25.609581.
Zenodo2024-09-29 更新20
pKa predictions for OmpF acidic residues.
pKa predictions for 41 selected residues (27 Asp and 14 Glu) obtained with seven different methods: CpHMD, PROPKA, DeepKa, PB_A, H++, KaML-CBT and KaML-ESM (see main text). Basic residues remain posit
Figshare2025-10-23 更新20
Nanosecond_Based单链核酸纳秒链动力学研究模型与代码数据
本数据集包含单链核酸（如dTab19、dA19、dC19、dT19、rA19、rC19、rU19）的纳秒链动力学研究相关文件，涵盖片段库、HCG模型、距离分布数据及BioEn重加权Fortran代码，支持核酸分子动力学模拟与分析。
海数据40
A Model of Calcium Activation of the Cardiac Thin Filament
The cardiac thin filament regulates actomyosin interactions through calcium-dependent alterations in the dynamics of cardiac troponin and tropomyosin. Over the past several decades, many details of th
Figshare2016-02-23 更新20
