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001025607 1001_ $$0P:(DE-HGF)0$$aKiirikki, Anne M.$$b0
001025607 245__ $$aOverlay databank unlocks data-driven analyses of biomolecules for all
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001025607 520__ $$aTools based on artificial intelligence (AI) are currently revolutionising many fields, yet their applications are often limited by the lack of suitable training data in programmatically accessible format. Here we propose an effective solution to make data scattered in various locations and formats accessible for data-driven and machine learning applications using the overlay databank format. To demonstrate the practical relevance of such approach, we present the NMRlipids Databank—a community-driven, open-for-all database featuring programmatic access to quality-evaluated atom-resolution molecular dynamics simulations of cellular membranes. Cellular membrane lipid composition is implicated in diseases and controls major biological functions, but membranes are difficult to study experimentally due to their intrinsic disorder and complex phase behaviour. While MD simulations have been useful in understanding membrane systems, they require significant computational resources and often suffer from inaccuracies in model parameters. Here, we demonstrate how programmable interface for flexible implementation of data-driven and machine learning applications, and rapid access to simulation data through a graphical user interface, unlock possibilities beyond current MD simulation and experimental studies to understand cellular membranes. The proposed overlay databank concept can be further applied to other biomolecules, as well as in other fields where similar barriers hinder the AI revolution.
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001025607 7001_ $$0P:(DE-HGF)0$$aAntila, Hanne S.$$b1
001025607 7001_ $$0P:(DE-HGF)0$$aBort, Lara S.$$b2
001025607 7001_ $$0P:(DE-HGF)0$$aBuslaev, Pavel$$b3
001025607 7001_ $$00000-0002-0687-6594$$aFavela-Rosales, Fernando$$b4
001025607 7001_ $$0P:(DE-HGF)0$$aFerreira, Tiago Mendes$$b5
001025607 7001_ $$00000-0001-7117-994X$$aFuchs, Patrick F. J.$$b6
001025607 7001_ $$0P:(DE-HGF)0$$aGarcia-Fandino, Rebeca$$b7
001025607 7001_ $$0P:(DE-Juel1)165798$$aGushchin, Ivan$$b8
001025607 7001_ $$0P:(DE-Juel1)178946$$aKav, Batuhan$$b9
001025607 7001_ $$0P:(DE-HGF)0$$aKučerka, Norbert$$b10
001025607 7001_ $$0P:(DE-HGF)0$$aKula, Patrik$$b11
001025607 7001_ $$00000-0001-8311-6057$$aKurki, Milla$$b12
001025607 7001_ $$00000-0003-3945-3691$$aKuzmin, Alexander$$b13
001025607 7001_ $$00000-0002-2817-661X$$aLalitha, Anusha$$b14
001025607 7001_ $$00000-0001-7537-0549$$aLolicato, Fabio$$b15
001025607 7001_ $$00000-0003-1411-9080$$aMadsen, Jesper J.$$b16
001025607 7001_ $$00000-0002-3999-4722$$aMiettinen, Markus S.$$b17
001025607 7001_ $$0P:(DE-HGF)0$$aMingham, Cedric$$b18
001025607 7001_ $$00000-0002-6352-4595$$aMonticelli, Luca$$b19
001025607 7001_ $$0P:(DE-HGF)0$$aNencini, Ricky$$b20
001025607 7001_ $$0P:(DE-HGF)0$$aNesterenko, Alexey M.$$b21
001025607 7001_ $$0P:(DE-HGF)0$$aPiggot, Thomas J.$$b22
001025607 7001_ $$0P:(DE-HGF)0$$aPiñeiro, Ángel$$b23
001025607 7001_ $$0P:(DE-HGF)0$$aReuter, Nathalie$$b24
001025607 7001_ $$0P:(DE-Juel1)176383$$aSamantray, Suman$$b25
001025607 7001_ $$00000-0003-0843-667X$$aSuárez-Lestón, Fabián$$b26
001025607 7001_ $$0P:(DE-HGF)0$$aTalandashti, Reza$$b27
001025607 7001_ $$00000-0002-8728-1006$$aOllila, O. H. Samuli$$b28$$eCorresponding author
001025607 773__ $$0PERI:(DE-600)2553671-0$$a10.1038/s41467-024-45189-z$$gVol. 15, no. 1, p. 1136$$n1$$p1136$$tNature Communications$$v15$$x2041-1723$$y2024
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