A tool for the morphological analysis of mixtures of lipids and water in computer simulations

✍ Scribed by Marc Fuhrmans; Siewert-Jan Marrink

• Publisher: Springer-Verlag
• Year: 2010
• Tongue: English
• Weight: 875 KB
• Volume: 17
• Category: Article
• ISSN: 1610-2940
• DOI: 10.1007/s00894-010-0858-6

✦ Synopsis

When analyzing computer simulations of mixtures of lipids and water, the questions to be answered are often of a morphological nature. They can deal with global properties, like the kind of phase that is adopted or the presence or absence of certain key features like a pore or stalk, or with local properties, like the local curvature present at a particular part of the lipid/water interface. While in principle all of the information relating to the global and local morphological properties of a system can be obtained from the set of atomic coordinates generated by a computer simulation, the extraction of this information is a tedious task that usually involves using a visualization program and performing the analysis by eye. Here we present a tool that employs the technique of morphological image analysis (MIA) to automatically extract the global morphology—as given by Minkowski functionals—from a set of atomic coordinates, and creates an image of the system onto which the local curvatures are mapped as a color code.