NMRlipids – A Flagship Project for Open Science


Could the collective knowledge of many scientists worldwide be combined to develop an accurate model for the simulation of biomembranes?

What started as a simple blog post in 2013 has become one of the most successful open science projects, bringing together nearly 100 scientists from tens of different countries.

Close up of lipid baylayer.

NMRlipids, an open science project initiated in 2013 by Samuli Ollila (Senior Scientist, VTT Technical Centre of Finland) and Markus Miettinen, Associate Professor at UiB, has evolved into a successful collaboration involving close to 100 researchers from numerous countries.

The NMRlipids community has built a publicly accessible database with close to a thousand data records, such that the NMRlipids Databank currently represents one of the largest open collections of molecular simulation data in the world.

"There are plenty of high-quality NMR data available on lipid order parameters. We aim to develop an all-atom force field that will match these data. Everyone is free to join us. This blog is our prime communication platform."

Samuli Ollila

Transferring the properties of nature to an accurate model for computational simulation

Biological membranes are essential structures in living organisms, fulfilling crucial roles in various cellular processes. Composed primarily of lipids, but also proteins and carbohydrates, these selectively permeable barriers define the boundaries of cells and cellular compartments, creating distinct environments for biochemical reactions and processes.

Understanding the molecular structure and function of biomembranes is thus fundamental to comprehending various physiological and pathological processes. Research in this field not only advances our knowledge of basic cell biology but also contributes to the development of medical interventions and technologies. Thus, it is of central importance to develop high-fidelity computational simulations of the essential lipid bilayers — simulations that can then be used, e.g., to investigate the effect of drugs on the body’s membranes or to study diverse neural diseases. This is the central idea of NMRlipids, on which we now have worked for over a decade.

NMRlipids – Using Open Science to make huge amounts of data accessible

To accomplish these objectives, NMRlipids is fundamentally committed to providing single-point programmatic access to the simulation data produced using various molecular simulation models of lipids under a huge number of different conditions. Crucially, it evaluates the performance of such models against the behaviour of lipids observed in atomic-resolution experiments, such as nuclear magnetic resonance (NMR) spectroscopy.

Based on such evaluation, the best existing models can be chosen for a given research task, increasingly accurate models can be developed faster, and machine learning models trained to predict biomembrane properties. The simulation as well as the experimental data necessary for this process are provided by scientists from all over the world and are disseminated to the public and other researchers through the NMRlipids Databank.

Project logo for the NMRlipids project.

However, these provided data, especially the trajectories of simulations, require huge amounts of disk space. In this regard, NIRD storage services can make a crucial contribution by hosting this essential data for scientists within their infrastructure.

The project builds on open science principles through and through, with all the scientific discussions, data analysis, and paper writing taking place openly; crucially, NMRlipids is committed to collecting and disseminating simulation and experimental data to the global scientific community, facilitated by platforms like NIRD Research Archive for efficient data storage.