Biomolecular simulations of membranes: physical properties from different force fields.
Siu SWI, Vacha R, Jungwirth P, Böckmann R (2008)
Publication Status: Published
Publication Type: Journal article, Original article
Publication year: 2008
Journal
Publisher: American Institute of Physics (AIP)
Book Volume: 128
Pages Range: 125103
Volume: 128
Issue: 12
Journal Issue: 12
DOI: 10.1063/1.2897760
Abstract
Phospholipid force fields are of ample importance for the simulation of artificial bilayers, membranes, and also for the simulation of integral membrane proteins. Here, we compare the two most applied atomic force fields for phospholipids, the all-atom CHARMM27 and the united atom Berger force field, with a newly developed all-atom generalized AMBER force field (GAFF) for dioleoylphosphatidylcholine molecules. Only the latter displays the experimentally observed difference in the order of the C2 atom between the two acyl chains. The interfacial water dynamics is smoothly increased between the lipid carbonyl region and the bulk water phase for all force fields; however, the water order and with it the electrostatic potential across the bilayer showed distinct differences between the force fields. Both Berger and GAFF underestimate the lipid self-diffusion. GAFF offers a consistent force field for the atomic scale simulation of biomembranes.
Authors with CRIS profile
Shirley Weng In Siu
Professur für Computational Biology
Rainer Böckmann
Professur für Computational Biology
Involved external institutions
Czech Republic (CZ)How to cite
APA:
Siu, S.W.I., Vacha, R., Jungwirth, P., & Böckmann, R. (2008). Biomolecular simulations of membranes: physical properties from different force fields. Journal of Chemical Physics, 128(12), 125103. https://doi.org/10.1063/1.2897760
MLA:
Siu, Shirley Weng In, et al. "Biomolecular simulations of membranes: physical properties from different force fields." Journal of Chemical Physics 128.12 (2008): 125103.
BibTeX: Download