Publications associées à 1,2,3-Triazoles as inhibitors of indoleamine 2,3-dioxygenase 2 (IDO2)

Live-cell imaging powered by computation

The proliferation of microscopy methods for live-cell imaging offers many new possibilities for users but can also be challenging to navigate. The prevailing challenge in live-cell fluorescence microscopy is capturing intra-cellular dynamics while preservi ...

Nature Portfolio2024

3DHumanGAN: 3D-Aware Human Image Generation with 3D Pose Mapping

Siyuan Li, Zhuoqian Yang

We present 3DHumanGAN, a 3D-aware generative adversarial network that synthesizes photo-like images of fullbody humans with consistent appearances under different view-angles and body-poses. To tackle the representational and computational challenges in sy ...

Ieee Computer Soc2023

Computational tools and resources for designing new pathways to small molecules

Vassily Hatzimanikatis, Anastasia Sveshnikova

The metabolic engineering community relies on computational methods for pathway design to produce important small molecules in microbial hosts. Metabolic network databases are continuously curated and updated with known and novel reactions that expand the ...

CURRENT BIOLOGY LTD2022

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

Anthony Marchand, Bruno Emanuel Ferreira De Sousa Correia, 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

On the exploration of novel methodological approaches for immunogen design: case studies in influenza and hepatitis C

Andreas Scheck

Proteins are fundamental components in biological systems and crucial for a variety of biological functions. Over the last decades, significant progress in structural biology has facilitated the study of proteins and their interactions with molecular partn ...

EPFL2021

Algorithms and flowchart for the design of synthetic biochemical networks

Homa Mohammadi Peyhani

New drugs are needed to assure effective therapies for previously untreated diseases, emerging diseases, and personalized medicine, but the process of drug development is complex, costly, and time-consuming. This is especially problematic considering that ...

EPFL2020

Unfolding the prospects of computational (bio)materials modeling

Ignacio Pagonabarraga Mora

In this perspective communication, we briefly sketch the current state of computational (bio)material research and discuss possible solutions for the four challenges that have been increasingly identified within this community: (i) the desire to develop a ...

AMER INST PHYSICS2020

Comparison of computational methods for the electrochemical stability window of solid-state electrolyte materials

Matthieu Gilles Mottet, Aris Marcolongo

Superior stability and safety are key promises attributed to all-solid-state batteries (ASSBs) containing solid-state electrolyte (SSE) compared to their conventional counterparts utilizing liquid electrolyte. To unleash the full potential of ASSBs, SSE ma ...

Royal Society of Chemistry2020

Computational characterisation of the selectivity and binding mode of mono- and binuclear transition metal based anticancer compounds

Thibaud Edouard Alistair von Erlach

The rising resistance and the severe side effects associated with classical anticancer drugs such as cisplatin or mercaptopurines has triggered the development of novel antitumourous agents based on transition metal (e.g. ruthenium, osmium, and gold) organ ...

EPFL2020

Experimental and Computational Study on Motor Control and Recovery After Stroke: Toward a Constructive Loop Between Experimental and Virtual Embodied Neuroscience

Auke Ijspeert, Alain Destexhe, Axel von Arnim, Marc-Oliver Gewaltig, Silvestro Micera, Emanuele Formento, Egidio Falotico, Lorenzo Vannucci, Shravan Tata Ramalingasetty, Maria Pasquini, Emmanouil Angelidis

Being able to replicate real experiments with computational simulations is a unique opportunity to refine and validate models with experimental data and redesign the experiments based on simulations. However, since it is technically demanding to model all ...

FRONTIERS MEDIA SA2020

Prism-based path set restriction for solving Markovian traffic assignment problem

Yuki Oyama

This paper deals with a main limitation of Markovian traffic assignment (MTA) models: when the network includes cyclic structures and the link costs are small enough, the fact that the MTA models assign traffic flows to all feasible paths causes computatio ...

Elsevier2019

The 2019 materials by design roadmap

Alfred Ludwig, Vladan Stevanovic, James Murphy, Nicola Marzari, Anubhav Jain

Advances in renewable and sustainable energy technologies critically depend on our ability to design and realize materials with optimal properties. Materials discovery and design efforts ideally involve close coupling between materials prediction, synthesi ...

IOP PUBLISHING LTD2019

Advances in computational and statistical diffusion MRI

Alessandro Daducci

Computational methods are crucial for the analysis of diffusion magnetic resonance imaging (MRI) of the brain. Computational diffusion MRI can provide rich information at many size scales, including local microstructure measures such as diffusion anisotrop ...

2019

Analysis of cellular and drug action mechanisms in the malaria parasites using systems biology approaches

Anush Chiappino-Pepe

Malaria puts at risk of infection half of the world population and still kills around half a million people every year. The rapid and worrisome rise of drug-resistant malaria parasites hinders the treatment of malaria and calls for a global collaboration t ...

EPFL2018

Reprogramming the B1 Domain of Streptococcal Protein G (GB1) : A Joint Theoretical and Experimental Investigation

Esra Bozkurt

Nature has the ability to cope with extreme pH, temperature and pressure, in addition to bestowing a wide array of functionalities to (bio)macromolecules. These specialized skills have attracted the interest of vast scientific communities especially in vie ...

EPFL2018

Computational methods and modeling of cellular function for the optimization of protein production and the study of cellular disease states

Joana Raquel Pinto Vieira

Systems biology is a multidisciplinary field that weaves together all the basic sciences through the use of computational and bioinformatics tools, to provide a more integrative view of the complex molecular interactions taking place within and among cells ...

EPFL2017

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Berend Smit, Daniele Ongari, Senja Dominique Barthel, Matthew David Witman, Peter George Boyd

Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accurac ...

American Chemical Society2017

Dynamics of functional connectivity at high spatial resolution reveal long-range interactions and fine-scale organization

Dimitri Nestor Alice Van De Ville, Maria Giulia Preti

Dynamic functional connectivity (dFC) derived from resting-state functional magnetic resonance imaging sheds light onto moment-to-moment reconfigurations of large-scale functional brain networks. Due to computational limits, connectivity is typically compu ...

Nature Research2017

Exogenous priority rules for the capacitated passenger assignment problem

Michel Bierlaire, Stefan Yves Gabriel Binder, Mohammad Yousef Maknoon

We propose a novel algorithm for the capacitated passenger assignment problem in public transportation where exogenous priority lists define the order in which passengers are assigned. Separating explicitly theses rules from the assignment procedure allows ...

Pergamon-Elsevier Science Ltd2017