SARS-CoV-2 (COVID-19) spike protein molecular dynamics simulation data
收藏Mendeley Data2026-04-18 收录
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https://data.mendeley.com/datasets/5hkyvbyctj
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资源简介：
Molecular dynamics trajectory data of the SARS-CoV-2 (COVID-19) spike protein. The spike protein is a major target for vaccine development.
Datasets include:
- 2 x 0.2 µs trajectories of WT prefusion spike protein with site-specific glycans in GROMACS format
- 2 x 0.2 µs trajectories of D614G prefusion spike protein with site-specific glycans in GROMACS format
- CHARMM-GUI generated GROMACS topologies
- GROMACS tpr and checkpoint files for continuing the simulations
- Video renderings (protein chains in gray, cyan, and magenta; glycans in yellow)
The prefusion spike protein structure used is based on 6VSB (single RBD in the up conformation) with site-specific glycans, see https://www.biorxiv.org/content/10.1101/2020.04.07.030445v1.full.
Simulation details:
CHARMM36m force field with CHARMM modified TIP3P water model, and 0.15 M NaCl. Equilibration and production (310 K, NPT) were performed with CHARMM-GUI files.
*Potential collaborators, please contact eliocino@ufmg.br if you intend to use the data for publication.
创建时间：
2020-06-14
