Tools 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.

Center for Global Health and Infectious Diseases Research Global and Planetary Health College of Public Health University of South Florida 33612 Tampa FL USA

Center for Research in Biological Chemistry and Molecular Materials Universidade de Santiago de Compostela E 15782 Santiago de Compostela Spain

Chemistry University of Southampton Highfield SO17 1BJ Southampton UK

Departamento de Ciencias Básicas Tecnológico Nacional de México ITS Zacatecas Occidente Sombrerete 99102 Zacatecas Mexico

Department of Applied Physics Faculty of Physics University of Santiago de Compostela E 15782 Santiago de Compostela Spain

Department of Biomedicine University of Bergen 5020 Bergen Norway

Department of Chemistry University of Bergen 5007 Bergen Norway

Department of Informatics Computational Biology Unit University of Bergen 5008 Bergen Norway

Department of Molecular Medicine Morsani College of Medicine University of South Florida 33612 Tampa FL USA

Department of Physical Chemistry of Drugs Faculty of Pharmacy Comenius University Bratislava 832 32 Bratislava Slovakia

Department of Physics University of Helsinki FI 00014 Helsinki Finland

Department of Theory and Bio Systems Max Planck Institute of Colloids and Interfaces 14424 Potsdam Germany

Division of Pharmaceutical Biosciences Faculty of Pharmacy University of Helsinki 00014 Helsinki Finland

Heidelberg University Biochemistry Center 69120 Heidelberg Germany

Hochschule Mannheim University of Applied Sciences 68163 Mannheim Germany

Institut Charles Gerhardt Montpellier Université Montpellier Place Eugène Bataillon 34095 Montpellier Cedex 05 France

Institut National de la Santé et de la Recherche Médicale Lyon France

Institute of Biological Information Processing Structural Biochemistry Forschungszentrum Jülich 52428 Jülich Germany

Institute of Biotechnology RWTH Aachen University Worringerweg 3 52074 Aachen Germany

Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences Flemingovo nám 542 2 CZ 16610 Prague Czech Republic

MD USE Innovations S L Edificio Emprendia 15782 Santiago de Compostela Spain

Nanoscience Center and Department of Chemistry University of Jyväskylä 40014 Jyväskylä Finland

NMR group Institute for Physics Martin Luther University Halle Wittenberg 06120 Halle Germany

riadne ai GmbH Häusserstraße 3 69115 Heidelberg Germany

School of Pharmacy University of Eastern Finland 70211 Kuopio Finland

Sorbonne Université Ecole Normale Supérieure PSL University CNRS Laboratoire des Biomolécules F 75005 Paris France

Université Paris Cité F 75006 Paris France

University of Helsinki Institute of Biotechnology Helsinki Finland

University of Lyon CNRS Molecular Microbiology and Structural Biochemistry F 69007 Lyon France

University of Potsdam Institute of Physics and Astronomy 14476 Potsdam Golm Germany

VTT Technical Research Centre of Finland Espoo Finland

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Free Energy of Membrane Pore Formation and Stability from Molecular Dynamics Simulations

Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field

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