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In silico feasibility of novel biodegradation pathways for 1,2,4-trichlorobenzene

Publications associées (26)

Predicting protein interactions using geometric deep learning on protein surfaces

In the domain of computational structural biology, predicting protein interactions based on molecular structure remains a pivotal challenge. This thesis delves into this challenge through a series of interconnected studies. The first chapter introduces th ...

EPFL2024

Prolamins' 3D structure: A new insight into protein modeling using the language of numbers and shapes

Niloufar Sharif

This study combined protein modeling methods to generate the prolamins' fractions as precise as possible. Hence, gliadins, zeins, kafirins, hordeins, secalins, avenins and oryzins were generated based on their characteristics and disulfide mapping. Finding ...

Elsevier Sci Ltd2024

Computational drug development for membrane protein targets

Henning Paul-Julius Stahlberg, Pierre Vogel, Shuguang Yuan, Dongchun Ni, Babatunde Edukpe Ekundayo

The application of computational biology in drug development for membrane protein targets has experienced a boost from recent developments in deep learning-driven structure prediction, increased speed and resolution of structure elucidation, machine learni ...

2024

Investigating the intra-molecular and inter-molecular effects of post-translational modifications on intrinsically disordered protein regions and structured protein regions

Zhidian Zhang

Post-translational modifications (PTMs) play a pivotal role in regulating protein structure, interaction, and function. Aberrant PTM patterns are associated with diseases. Moreover, individual PTMs have a complex interaction with each other, known as PTM c ...

EPFL2024

Combining phylogeny and coevolution improves the inference of interaction partners among paralogous proteins

Anne-Florence Raphaëlle Bitbol

Author summaryWhen two protein families interact, their sequences feature statistical dependencies. First, interacting proteins tend to share a common evolutionary history. Second, maintaining structure and interactions through the course of evolution yiel ...

PUBLIC LIBRARY SCIENCE2023

A Geometric Transformer for Structural Biology: Development and Applications of the Protein Structure Transformer

Lucien Fabrice Krapp

Proteins, the central building blocks of life, play pivotal roles in nearly every biological function. To do so, these macromolecular structures interact with their surrounding environment in complex ways, leading to diverse functional behaviors. The predi ...

EPFL2023

Machine-learned interatomic potentials: Recent developments and prospective applications

William Curtin

High-throughput generation of large and consistent ab initio data combined with advanced machine-learning techniques are enabling the creation of interatomic potentials of near ab initio quality. This capability has the potential of dramatically impacting ...

Springer Heidelberg2023

Saliency prediction in 360° architectural scenes: Performance and impact of daylight variations

Marilyne Andersen, Sabine Süsstrunk, Kynthia Chamilothori, Bahar Aydemir, Caroline Karmann, Seungryong Kim

Saliency models are image-based prediction models that estimate human visual attention. Such models, when applied to architectural spaces, could pave the way for design decisions where visual attention is taken into account. In this study, we tested the pe ...

2023

DeepBreath-automated detection of respiratory pathology from lung auscultation in 572 pediatric outpatients across 5 countries

Daniel Mueller, Jonathan Dönz, Mary-Anne Hartley, Juliane Dervaux, Tatjana Chavdarova, Julien Niklas Heitmann, Martin Jaggi, Daniel Hinjos García

The interpretation of lung auscultation is highly subjective and relies on non-specific nomenclature. Computer-aided analysis has the potential to better standardize and automate evaluation. We used 35.9 hours of auscultation audio from 572 pediatric outpa ...

NATURE PORTFOLIO2023

Correlations from structure and phylogeny combine constructively in the inference of protein partners from sequences

Nicola Dietler, Anne-Florence Raphaëlle Bitbol, Andonis Samuel Rene Gerardos

Inferring protein-protein interactions from sequences is an important task in computational biology. Recent methods based on Direct Coupling Analysis (DCA) or Mutual Information (MI) allow to find interaction partners among paralogs of two protein families ...

Public Library Science2022

Towards automating de novo protein design for novel functionalities: controlling protein folds and protein-protein interactions

Zander Harteveld

The sheer size of the protein sequence space is massive: a protein of 100 residues can have 20^100 possible sequence combinations; and knowing that this exceeds the number of atoms in the universe, the chance of randomly discovering a stable new sequence w ...

EPFL2022

Reviewing Challenges of Predicting Protein Melting Temperature Change Upon Mutation Through the Full Analysis of a Highly Detailed Dataset with High-Resolution Structures

Luciano Andres Abriata

Predicting the effects of mutations on protein stability is a key problem in fundamental and applied biology, still unsolved even for the relatively simple case of small, soluble, globular, monomeric, two-state-folder proteins. Many articles discuss the li ...

2021

Fast end-to-end learning on protein surfaces

Bruno Emanuel Ferreira De Sousa Correia, Freyr Sverrisson

Proteins' biological functions are defined by the geometric and chemical structure of their 3D molecular surfaces. Recent works have shown that geometric deep learning can be used on mesh-based representations of proteins to identify potential functional s ...

IEEE COMPUTER SOC2021

Interpretable Social Anchors for Human Trajectory Forecasting in Crowds

Alexandre Massoud Alahi, Parth Ashit Kothari

Human trajectory forecasting in crowds, at its core, is a sequence prediction problem with specific challenges of capturing inter-sequence dependencies (social interactions) and consequently predicting socially-compliant multimodal distributions. In recent ...

2021

Flexural behaviour of post-tensioned glass beams: Experimental and analytical study of three beam typologies

Alain Nussbaumer, Pieter Christian Louter, Jagoda Cupac

The concept of post-tensioned glass beams builds on the concrete analogy of the reinforced glass beams. By additionally prestressing the reinforcement in a post-tensioned system, a compressive pre-stress is applied on the glass, enhancing the initial fract ...

2021

Modeling Immunity with Rosetta: Methods for Antibody and Antigen Design

Bruno Emanuel Ferreira De Sousa Correia, Jaume Bonet Martinez

Structure-based antibody and antigen design has advanced greatly in recent years, due not only to the increasing availability of experimentally determined structures but also to improved computational methods for both prediction and design. Constant improv ...

AMER CHEMICAL SOC2021

Graph-to-Graph Transformer for Transition-based Dependency Parsing

James Henderson, Alireza Mohammadshahi

We propose the Graph2Graph Transformer architecture for conditioning on and predicting arbitrary graphs, and apply it to the challenging task of transition-based dependency parsing. After proposing two novel Transformer models of transition-based dependenc ...

Association for Computational Linguistics2020

MPGM: Scalable and Accurate Multiple Network Alignment

Matthias Grossglauser, Ehsan Kazemi

Protein-protein interaction (PPI) network alignment is a canonical operation to transfer biological knowledge among species. The alignment of PPI-networks has many applications, such as the prediction of protein function, detection of conserved network mot ...

IEEE COMPUTER SOC2020

Operando X-ray diffraction during laser 3D printing: from machine design to experiments and computer simulations

Samy Hocine

The importance of additive manufacturing, also known as 3D printing, has grown exponentially in the recent years thanks to its high flexibility to manufacture intricate parts. This process can be divided into many different sub-categories, depending on the ...

EPFL2020

Real-Time Personalized Atrial Fibrillation Prediction on Multi-Core Wearable Sensors

David Atienza Alonso, Amir Aminifar, Adriana Arza Valdes, Elisabetta De Giovanni, Miguel Peon Quiros

In the recent Internet-of-Things (IoT) era where biomedical applications require continuous monitoring of relevant data, edge computing keeps gaining more and more importance. These new architectures for edge computing include multi-core and parallel compu ...

2021