Computational Lipidomics with insane : A Versatile Tool for Generating Custom Membranes for Molecular Simulations
Friedrich-Alexander-Universität Erlangen-Nürnberg · University of Groningen · +1 more institution
Abstract
For simulations of membranes and membrane proteins, the generation of the lipid bilayer is a critical step in the setup of the system. Membranes comprising multiple components pose a particular challenge, because the relative abundances need to be controlled and the equilibration of the system may take several microseconds. Here we present a comprehensive method for building membrane containing systems, characterized by simplicity and versatility. The program uses preset, coarse-grain lipid templates to build the membrane, and also allows on-the-fly generation of simple lipid types by specifying the headgroup, linker, and lipid tails on the command line. The resulting models can be equilibrated, after which a…
Citation impact
- FWCI
- 29.96
- Percentile
- 100%
- References
- 53
Authors
5- TATsjerk A. WassenaarCorresponding
Friedrich-Alexander-Universität Erlangen-Nürnberg, University of Groningen
- HIHelgi I. Ingólfsson
University of Groningen
- RARainer A. Böckmann
Friedrich-Alexander-Universität Erlangen-Nürnberg
- DPD. Peter Tieleman
University of Calgary
- JSiewert J. Marrink
University of Groningen
Topics & keywords
- Lipidomics
- Computer science
- Nanotechnology
- Membrane
- Data science
- Computational biology
- Chemistry
- Materials science