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

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

MD simulation trajectory and related files for POPC bilayer (GAFFlipid, Gromacs 4.5)

脂质双分子层

分子动力学轨迹

Equilibrated POPC lipid bilayer simulation ran with Gromacs 4.5, GAFFlipid force field (http://dx.doi.org/10.1039/C2SM26007G), 30ns, T=303K, 126 POPC molecules, 3948 water molecules. This data is ran

Zenodo2021-11-29 更新10

Molecular dynamics trajectories of protein folding

蛋白质折叠

分子动力学轨迹

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

The Arch from the Stones: Understanding Protein Folding Energy Landscapes via Bio-inspired Collective Variables

蛋白质折叠

分子动力学轨迹

Reference unbiased molecular dynamics trajectories of the double mutant Chignolin CLN025 and the TC10b K8A single-point mutant TRP-Cage. For Chignolin, we present 3 independent unbiased trajectories

Zenodo2025-06-03 更新10

Trajectory and topology files for MD simulations of P3HT

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