Single lipid component membrane bilayer MD with CHARMM36 force field, simulated with the CHARMM program
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接:
https://zenodo.org/record/8006959
下载链接
链接失效反馈官方服务:
资源简介:
Data for ten single component lipid bilayer simulations, with 3 files per lipid: a DCD file with coordinates, a PSF file describing the system, and a .zip file containing the starting coordinate set (CHARMM COOR format) and the other inputs used for the CHARMM simulations. Only the POPG system includes ions: Na+ to neutralize the lipids, and ca. 0.15 M NaCl.
The DCD trajectory files contain coordinate sets stored at 0.1 ns intervals,
and are in the original CHARMM binary format.
Lipid Nlpd Nwat ns
DLPC 648 25920 200
DMPC 648 16632 100
DOPC 648 21681 350
DOPE 648 21681 350
DPPC 648 19701 300
POPC 648 20178 200
POPE 720 23049 100
POPG 648 29160 200
PSM 648 18828 200
SDPE 648 25920 100
"Mechanical properties of lipid bilayers from molecular dynamics simulation",
R. M. Venable, F. L. Brown and R. W. Pastor,
Chemistry and Physics of Lipids, 192 pp. 60-74 (2015).
https://pubmed.ncbi.nlm.nih.gov/26238099/
https://www.sciencedirect.com/science/article/pii/S0009308415300190?via%3Dihub
See also:
"Identifying systematic errors in a power spectral analysis of simulated
lipid membranes"
Muhammed F. Ergüder, Markus Deserno
J. Chem. Phys. 154, 214103 (2021); doi: 10.1063/5.0049448
创建时间:
2023-06-06



