Work

MembraneAnalysis.jl: A Julia package for analyzing molecular dynamics simulations of lipid membranes

Year: 2023

Type: article

Abstract: 1Biological membranes separate living cells from their surroundings, and, in case of eukaryotes, partition the cell into its constituent organelles. These bilayer structures, which consist of hundreds of different lipid species and associated proteins, play a central role in a variety of vital biological processes. Molecular dynamics (MD) simulations are a potent tool, used in conjunction with theoretical modeling and experimental studies, to investigate the physical and chemical properties of biomembranes. A crucial step in leveraging the power of MD in biophysics is analyzing the data produced by simulations in order to extract equilibrium and dynamic quantities of interest, which will inform and validate our theoretical models and help interpret experimental results. Availability of computationally efficient, flexible, and extensible software facilitates researchers in this endeavor.

Source: The Journal of Open Source Software

DOI: 10.21105/joss.05380

Authors: Amirali Hossein, Alexander J. Sodt

Institution: Eunice Kennedy Shriver National Institute of Child Health and Human Development

Language: English

Topic: Lipid Membrane Structure and Behavior

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: diamond

Funders: National Institutes of Health, National Institute of Child Health and Human Development, Eunice Kennedy Shriver National Institute of Child Health and Human Development

Award: Molecular simulations of lipid curvature stress and its effect on transmembrane proteins