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Interfacial Water Many-Body Effects Drive Structural Dynamics and Allosteric Interactions in SARS-CoV-2 Main Protease Dimerization Interface

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Publications associées (40)

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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

Automated music composition and generation system and method

Florian François Colombo

An automated music composition and generation system for automatically harmonizing digital pieces of music using an automated music composition and generation engine for multi-voice music harmonization, including a system-user interface configured to input ...

2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Understanding motor control and impairment: An upper-limb model for muscular assessment

Tristan Jean Robin Barjavel

The human upper limb is a complex musculoskeletal system that can still perform various tasks with impressive efficacy thanks to the ability of the central nervous system to control and modulate the activation of more than 40 muscles. Stroke is a leading ...

EPFL2023

E-Scan: Consuming Contextual Data with Model Plugins

Anastasia Ailamaki, Viktor Sanca

Extracting value and insights from increasingly heterogeneous data sources involves multiple systems combining and consuming the data. With multi-modal and context-rich data such as strings, text, videos, or images, the problem of standardizing the data mo ...

2023

Physics-Enhanced Graph Neural Networks for Soft Sensing in Industrial Internet of Things

Olga Fink, Keivan Faghih Niresi

The Industrial Internet of Things (IIoT) is reshaping manufacturing, industrial processes, and infrastructure management. By fostering new levels of automation, efficiency, and predictive maintenance, IIoT is transforming traditional industries into intell ...

2024

De novo designed proteins: a study in engineering novel folds and functions

Alexandra Krina Van Hall-Beauvais

Proteins control nearly every facet of life on a molecular level. Proteins are formed from linear strings of amino acids, which fold into three-dimensional structures that can enact functions. Evolution has created highly efficient proteins in diverse fold ...

EPFL2023

Balancing computational chemistry's potential with its environmental impact

Philippe Schwaller, Oliver Tobias Schilter

Computational chemistry techniques offer tremendous potential for accelerating the discovery of sustainable chemical processes and reactions. However, the environmental impacts of the substantial computing power required for these digital methods are often ...

ROYAL SOC CHEMISTRY2024

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

Stability of a liquid layer draining around a horizontal cylinder: Interplay of capillary and gravity forces

François Gallaire, Shahab Eghbali, Simeon Vladimirov Djambov

We study the drainage of a viscous liquid film coating the outside of a solid horizontal cylinder, where gravity acts vertically. We focus on the limit of large Ohnesorge numbers Oh, where inertia is negligible compared to viscous effects. We first study t ...

Amer Physical Soc2024

Hydro-mechanichal characterisation of bentonite/steel interfaces

Alessio Ferrari, Eleni Stavropoulou

The hydromechanical response of a Wyoming-type bentonite (MX-80) and its interface with steel was studied in terms of shear resistance under different hydration levels. A series of shear tests under constant normal stress were performed in total suction co ...

2023

Predictive power-sharing scaling law in double-null L-mode plasmas

Paolo Ricci, Christian Gabriel Theiler, Olivier Claude Martin Février, Garance Hélène Salomé Durr-Legoupil-Nicoud, Louis Nicolas Stenger, Brenno Jason Sanzio Peter De Lucca, Kyungtak Lim

The physical mechanisms regulating the power sharing at the outer targets of L-mode double-null (DN) configurations are investigated using nonlinear, flux-driven, three-dimensional two-fluid simulations. Scans of parameters that regulate the turbulent leve ...

IOP Publishing Ltd2024

Simulation and Fabrication of Monolithic III-V Photodetectors on Si: The Role of Growth Facets and Localization of Heterojunctions

Kirsten Emilie Moselund, Simone Iadanza

In this work, we provide important parameters to take into account when fabricating in-plane III-V photodetectors (PDs) integrated on silicon (Si) using template-assisted selective epitaxy (TASE). Their performance has previously been demonstrated, and her ...

IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC2024

Effects of surface rigidity and metallicity on dielectric properties and ion interactions at aqueous hydrophobic interfaces

Philip Robin Loche

Using classical molecular dynamics simulations, we investigate the dielectric properties at interfaces of water with graphene, graphite, hexane, and water vapor. For graphite, we compare metallic and nonmetallic versions. At the vapor-liquid water and hexa ...

AIP Publishing2022

Experimental and ab initio derivation of interface stress in nanomultilayered coatings: Application to immiscible Cu/W system with variable in-plane stress

Claudia Cancellieri, Pandula Manura Liyanage

Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayers with their intrinsically high interface density, the functional properties are dictated by the interface st ...

Elsevier2024

Spectroscopy and dynamics at liquid water interfaces

Bruno Credidio

This thesis is a detailed description of three experimental investigations on aqueous interfaces. All projects made use of the microjet technology or the more recently developed flat-jet technique which enables the implementation of liquid water in vacuum ...

EPFL2022

Secure Interface Design Leveraging Hardware/Software Support

Atri Bhattacharyya

Computer systems rely heavily on abstraction to manage the exponential growth of complexity across hardware and software. Due to practical considerations of compatibility between components of these complex systems across generations, developers have favou ...

EPFL2024

The Current State of the OBI DICT Project: A Bilingual e-Dictionary of Oracle-Bone Inscriptions with AI Image Recognition

Shuo Wen

This article reports on the current state of the OBI DICT project, a bilingual e-dictionary of oracle-bone inscriptions (OBI), incorporating artificial intelligence (AI) image recognition technology. It first provides a brief overview of the development of ...

Buro Van Die Wat2024

Machine Learning for Screening Small Molecules as Passivation Materials for Enhanced Perovskite Solar Cells

Mohammad Khaja Nazeeruddin, Bin Ding, Xianfu Zhang

Utilization of small molecules as passivation materials for perovskite solar cells (PSCs) has gained significant attention recently, with hundreds of small molecules demonstrating passivation effects. In this study, a high-accuracy machine learning model i ...

Wiley-VCH Verlag Gmbh2024

Interactive Digital Engagement With Visual Artworks and Cultural Artefacts Enhances User Aesthetic Experiences in the Laboratory and Museum

Martin Vetterli, Christine Mohr, Loïc Arnaud Baboulaz

Digital technologies reshape the way we interact with our environment, including with artworks. Advanced computational imaging solutions allow having extremely high-resolution digital reproductions of artworks outside museums, presumably increasing artwork ...

TAYLOR & FRANCIS INC2022