Predicting protein conformational response in prospective ligand discovery.
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Predicting protein conformational response in prospective ligand discovery.
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2024-02-28
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Predicting protein conformational response in prospective ligand discovery
Predicting protein conformational response in prospective ligand discovery
NIAID Data Ecosystem70
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
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
