five

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
5,000+
优质数据集
54 个
任务类型
进入经典数据集
二维码
社区交流群

面向社区/商业的数据集话题

二维码
科研交流群

面向高校/科研机构的开源数据集话题

数据驱动未来

携手共赢发展

商业合作