Published September 7, 2017
| Version v1
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MD simulation trajectory of a POPC bilayer with 100mM CaCl2, Berger force field for lipids, scaled charges for Ca2+ and Cl-
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Description
MD simulation trajectory of a POPC bilayer with 100 mM CaCl2 (128 POPC, 26 POPS, 4452 WAT, 8 Ca2+, 16 Cl-). Berger force field for lipids, scaled charges employed for calcium and chloride ions. Gromacs 4.5.5, T=310K, 200 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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Additional details
References
- P. Jurkiewicz, L. Cwiklik, A. Vojtiskova, P. Jungwirth, M. Hof, Structure, Dynamics, and Hydration of POPC/POPS Bilayers Suspended in NaCl, KCl, and CsCl BBA Biomembranes 2012, 1818, 609-616. DOI: 10.1016/j.bbamem.2011.11.033