65 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Universitat de BarcelonaES5 papers
- Universitat Politècnica de CatalunyaES4 papers
- Barcelona Supercomputing CenterES3 papers
- Goethe University FrankfurtDE3 papers
- Technical University of MunichDE3 papers
- Biologie Moléculaire Structurale et Processus InfectieuxFR2 papers
- Centre National de la Recherche ScientifiqueFR2 papers
- École Polytechnique Fédérale de LausanneCH2 papers
- European Bioinformatics InstituteGB2 papers
- European Space AgencyFR2 papers
- Forschungszentrum JülichDE2 papers
- Institut PasteurFR2 papers
14 papers
The need to implement FAIR principles in biomolecular simulations
Rommie Amaro, Johan Åqvist, Ivet Bahar +125
This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necess…
RNA Dynamics from Experimental and Computational Approaches
Giovanni Bussi, Massimiliano Bonomi, Paraskevi Gkeka +16
Ribonucleic acids (RNA) are unique in that they can store genetic information, replicate and perform catalysis. Importantly, RNA molecules are highly dynamic, and thus determining…
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
The BioExcel methodology for developing dynamic, scalable, reliable and portable computational biomolecular workflows
Jorge Ejarque, Pau Andrio, Adam Hospital +4
Developing complex biomolecular workflows is not always straightforward. It requires tedious developments to enable the interoperability between the different biomolecular simulati…
A Fresh Look at FAIR for Research Software
Daniel S. Katz, Morane Gruenpeter, Tom Honeyman +6
This document captures the discussion and deliberation of the FAIR for Research Software (FAIR4RS) subgroup that took a fresh look at the applicability of the FAIR Guiding Principl…
Machine learning for predicting thermal power consumption of the Mars Express Spacecraft
Matej Petković, Redouane Boumghar, Martin Breskvar +7
The thermal subsystem of the Mars Express (MEX) spacecraft keeps the on-board equipment within its pre-defined operating temperatures range. To plan and optimize the scientific ope…
Variable domain N-linked glycosylation and negative surface charge are key features of monoclonal ACPA: implications for B-cell selection
Katy A. Lloyd, Johanna Steen, Khaled Amara +15
Autoreactive B cells have a central role in the pathogenesis of rheumatoid arthritis (RA), and recent findings have proposed that anti-citrullinated protein autoantibodies (ACPA) m…
Proton Dynamics in Protein Mass Spectrometry
Jinyu Li, Wenping Lyu, Giulia Rossetti +7
Native electrospray ionization/ion mobility-mass spectrometry (ESI/IM-MS) allows an accurate determination of low-resolution structural features of proteins. Yet, the presence of p…
Metainference: A Bayesian Inference Method for Heterogeneous Systems
Massimiliano Bonomi, Carlo Camilloni, Andrea Cavalli +1
Modelling a complex system is almost invariably a challenging task. The incorporation of experimental observations can be used to improve the quality of a model, and thus to obtain…
Electrostatic Binding and Hydrophobic Collapse of Peptide-Nucleic Acid Aggregates Quantified Using Force Spectroscopy
Joan Camunas-Soler, Silvia Frutos, Cristiano V. Bizarro +11
Knowledge of the mechanisms of interaction between self-aggregating peptides and nucleic acids or other polyanions is key to the understanding of many aggregation processes underly…
Quantifying alternative splicing from paired-end RNA-sequencing data
David Rossell, Camille Stephan-Otto Attolini, Manuel Kroiss +1
RNA-sequencing has revolutionized biomedical research and, in particular, our ability to study gene alternative splicing. The problem has important implications for human health, a…
Multi-object spectroscopy of stars in the CoRoT fields I: Early-type stars in the CoRoT-fields IRa01, LRa01, LRa02
D. Sebastian, E. W. Guenther, V. Schaffenroth +5
Observations of giant stars indicate that the frequency of giant planets is much higher for intermediate-mass stars than for solar-like stars. Up to now all known planets of giant…
Viscoelastic response of contractile filament bundles
Achim Besser, Julien Colombelli, Ernst H. K. Stelzer +1
The actin cytoskeleton of adherent tissue cells often condenses into filament bundles contracted by myosin motors, so-called stress fibers, which play a crucial role in the mechani…
GaGa: A parsimonious and flexible model for differential expression analysis
David Rossell
Hierarchical models are a powerful tool for high-throughput data with a small to moderate number of replicates, as they allow sharing information across units of information, for e…