Molecular dynamics trajectories of protein folding are deposited for educational purposes. Currently, the following trajectories are available: Chignolin (five independent NVT simulations up to 1.5 mi

Zenodo2022-03-13 更新40

PDB: 5X8M, Durvalumab in complex with Programmed death-ligand 1 (PD-L1) , random seed 3 (310K, 37°C, 500 ns): RMSD, SASA, RMSF, Rg, H-bonds

抗体-抗原相互作用

分子动力学轨迹

PDB: 5X8M, Durvalumab in complex with Programmed death-ligand 1 (PD-L1) , random seed 3 (310K, 37°C, 500 ns): RMSD, SASA, RMSF, Rg, H-bonds

NIAID Data Ecosystem30

Data for: "Direct and solvent-free amide bond formation catalyzed by anatase-TiO 2 (101) surface: insight from modeling"

反应机理

分子动力学轨迹

Metadynamics trajectory describing the reaction path for the direct and solvent-free amide bond formation process between gas-phase methylamine and TiO2-adsorbed formic acid. The trajectory is in the

DataCite Commons2024-11-13 更新60

Dataset for: Modeling Allosteric Mechanisms of Eukaryotic Type II Topoisomerases

蛋白质变构机制模拟

分子动力学轨迹

The set of molecular dynamics trajectories generated and analyzed in the paper "Modeling Allosteric Mechanisms of Eukaryotic Type II Topoisomerases." Citations should refer directly to the man

Zenodo2023-08-02 更新30

Topology file and targeted molecular dynamics trajectories for a simplified model of HIV-1 gp41.

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