Published September 7, 2017
| Version v1
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MD simulation trajectory of a POPC/POPS (4:1) bilayer with 102mM CaCl2, Berger force field for lipids, scaled charges for Ca2+ and Cl-
Authors/Creators
Description
MD simulation trajectory of a POPC/POPS (4:1) bilayer with 102 mM CaCl2 (104 POPC, 24 POPS, 26 POPS, 4306 WAT, 24 Ca2+, 16 Cl-). Additional Ca2+ cations added to neutralize the negative charge of POPS (leading to total Ca2+ concentration of 306 mM). Berger force field for lipids, scaled charges employed for calcium and chloride ions. Gromacs 4.5.5, T=310K, 300 ns trajectories were calculated with the last 100 ns stored here.
Used in (see therein also a detailed description of ion scaling):
A. Melcrova, S. Pokorna, S. Pullanchery, M. Kohagen, P. Jurkiewicz, M. Hof, P. Jungwirth, P. S. Cremer, L. Cwiklik, The complex nature of calcium cation interactions with phospholipid bilayers
Scientific Reports 2016, 6, 38035.
DOI: 10.1038/srep38035
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(731.9 MB)
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Additional details
References
- A. Melcrova, S. Pokorna, S. Pullanchery, M. Kohagen, P. Jurkiewicz, M. Hof, P. Jungwirth, P. S. Cremer, L. Cwiklik, The complex nature of calcium cation interactions with phospholipid bilayers Scientific Reports 2016, 6, 38035. DOI: 10.1038/srep38035