Predicting protein conformational response in prospective ligand discovery
收藏NIAID Data Ecosystem2026-05-01 收录
数据链接：
官方服务：
资源简介：
Predicting protein conformational response in prospective ligand discovery
应用场景：
创建时间：
2024-02-28
相关数据集
Accelerated molecular dynamics (aMD) simulations snapshots
Accelerated molecular dynamics (aMD) simulations snapshots of unliganded OqxB trimer complex to predict probable resting state confirmation. Snapshots saved for every 10ns of simulation time.
NIAID Data Ecosystem50
Side-chain rotamer changes upon ligand binding: Common, crucial, correlate with entropy and rearrange hydrogen bonding
We provide here all datasets, supplementary figures and tables to the article: Gaudreault, F., Chartier, M. & Najmanovich, R. Side-chain rotamer changes upon ligand binding: Common, crucial, corre
Figshare2016-01-19 更新20
Data From: Leveraging Sequence Purification for Accurate Prediction of Multiple Conformational States with AlphaFold2
These are the predicted structures generated using the purified sequences for different states with ColabFold. Each sequence prediction produced 40 structures, generated using 8 random seeds, with eac
Zenodo2025-03-28 更新10
Predicting protein conformational response in prospective ligand discovery.
Predicting protein conformational response in prospective ligand discovery. Descriptor: Cytochrome c peroxidase, N~2~,N~2~-diethylquinazoline-2,4-diamine, PHOSPHATE ION, ... Authors: Fischer, M, Frase
Protein Data Bank Japan2024-02-28 更新30
Dataset of apo and holo structures [30]–[49], corresponding root-mean square deviation (RMSD) (all-atom superimposition a ) and previous studies on the data set b .
aRMSD were obtained by superimposition of apo structure to holo structure [66]. bPreviously the data set were used in predicting conformational change between apo and holo conformation by a linear com
NIAID Data Ecosystem20
