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Publications associées (28)

EUROfusion-theory and advanced simulation coordination (E-TASC): programme and the role of high performance computing

This paper is a written summary of an overview oral presentation given at the 1st Spanish Fusion High Performance Computer (HPC) Workshop that took place on the 27 November 2020 as an online event. Given that over the next few years ITER24 will move to its ...

2022

Computational design of novel protein–protein interactions – An overview on methodological approaches and applications

Bruno Emanuel Ferreira De Sousa Correia, Anthony Marchand, Alexandra Krina Van Hall-Beauvais

Protein–protein interactions (PPIs) govern numerous cellular functions in terms of signaling, transport, defense and many others. Designing novel PPIs poses a fundamental challenge to our understanding of molecular interactions. The capability to robustly ...

2022

Computational design of vaccine immunogens

Bruno Emanuel Ferreira De Sousa Correia, Andreas Scheck, Karla Montserrat Castro Gilabert, Shuhao Xiao

Computational protein engineering has enabled the rational design of customized proteins, which has propelled both sequence-based and structure-based immunogen engineering and delivery. By discerning antigenic determinants of viral pathogens, computational ...

CURRENT BIOLOGY LTD2022

Computational Studies of the Proton-Coupled Metal Ion Transport in the SLC11/NRAMP Family of Transporters

Maria Letizia Merlini

In the last years, it has been demonstrated a link between the overload of metal ions inside nervous system cells and the onset of severe neurodegenerative diseases. This prompted the investigation of the structural and functional properties of transporter ...

EPFL2022

cRacklet: a spectral boundary integral method library for interfacial rupture simulation

Jean-François Molinari, Fabian Barras, Thibault Didier Roch

The study of dynamically propagating rupture along interfaces is of prime importance in various fields and system sizes, including tribology (nm to m), engineering (mm to m) and geophysics (m to km) (Armstrong-Hélouvry et al., 1994; Ben-Zion, 2008; Vanossi ...

2022

Archetypal Analysis for population genetics

Albert Dominguez Mantes

The estimation of genetic clusters using genomic data has application from genome-wide association studies (GWAS) to demographic history to polygenic risk scores (PRS) and is expected to play an important role in the analyses of increasingly diverse, large ...

PUBLIC LIBRARY SCIENCE2022

Spatio-Temporal Estimation of Renewable Energy Potential in Built Environments using Big Data

Alina Ursula Rosa Walch

To achieve the goals of the Paris Agreement on climate change, governments around the world must shift to renewable energy (RE) to drastically reduce their CO2 emissions within the next 10-30 years. The development of effective strategies for RE integratio ...

EPFL2022

Combining hypothesis- and data-driven neuroscience modeling in FAIR workflows

Daniel Keller

Modeling in neuroscience occurs at the intersection of different points of view and approaches. Typically, hypothesis-driven modeling brings a question into focus so that a model is constructed to investigate a specific hypothesis about how the system work ...

2022