- Oral presentation
- Open Access
Membrane simulation analysis using Voronoi tessellation
© Lukat et al; licensee Chemistry Central Ltd. 2014
- Published: 11 March 2014
- Lipid Bilayer
- Voronoi Diagram
- Simulation Analysis
- Geometric Representation
- Delaunay Triangulation
The study of membranes and embedded proteins represents an advanced task in the field of molecular simulation. While nowadays a profound selection of sampling techniques, molecular topologies and theoretical approaches is available, the analysis of actual simulation data remains a difficult endeavour.
Even phase transitions within a bilayer can be tracked and visualised in an instructive and convenient way. APL@Voro represents a major improvement for the analysis of complex membrane simulations. The application is available at http://www.aplvoro.org.
- Lukat G, Krüger J, Sommer B: APL@Voro: A Voronoi-based Membrane Analysis Tool for Gromacs Trajectories. J Chem Inf Model. 2013, submittedGoogle Scholar
- Hess B, Kutzner C, van der Spoel D, Lindahl E: Gromacs 4: Algorithms for Highly Efficient, Load-balanced, and Scalable Molecular Simulation. J Chem Theory Comput. 2008, 4: 435-447. 10.1021/ct700301q.View ArticleGoogle Scholar
This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.