Publications associées à Molecular Simulations Highlight the Role of Metals in Catalysis and Inhibition of Type II Topoisomerase

Accurate and rapid antibiotic susceptibility testing using a machine learning-assisted nanomotion technology platform

Sandor Kasas, Eric Delarze, Florian Tagini, Gino Cathomen, Anthony Vocat, Laura Munch

Antimicrobial resistance (AMR) is a major public health threat, reducing treatment options for infected patients. AMR is promoted by a lack of access to rapid antibiotic susceptibility tests (ASTs). Accelerated ASTs can identify effective antibiotics for t ...

Nature Portfolio2024

Homogeneous vs. heterogeneous photo-Fenton elimination of antibiotic-resistant bacteria bearing intracellular or extracellular resistance: Do resistance mechanisms interfere with disinfection pathways?

César Pulgarin, Stefanos Giannakis, Truong-Thien Melvin Le, Jérémie Decker

The present study aimed to fill the knowledge gap between the implications of intracellular and extracellular antibiotic resistance mechanisms may inflict on the inactivation pathways of the photo-Fenton process under mild conditions. It was thus designed ...

Elsevier Sci Ltd2024

Implementing water recirculation in a novel portable plasma-activated water reactor enhances antimicrobial effect against Escherichia coli

Alan Howling, Ivo Furno, Fabio Avino, Lorenzo Ibba, Rita Agus, Leonardo Zampieri, Brayden Graham Myers

The need for sustainable and reliable decontamination methods is driven by concerns regarding antibiotic resistance, as well as environmental and cost -efficiency challenges associated with traditional methods. Plasmaactivated water (PAW) holds significant ...

Elsevier Science Sa2024

Extensions of Peer Prediction Incentive Mechanisms

Adam Julian Richardson

As large, data-driven artificial intelligence models become ubiquitous, guaranteeing high data quality is imperative for constructing models. Crowdsourcing, community sensing, and data filtering have long been the standard approaches to guaranteeing or imp ...

EPFL2024

Simple optical nanomotion method for single-bacterium viability and antibiotic response testing

Sandor Kasas, María Inés Villalba, Allan Bonvallat, Eugenia Rossetti

Antibiotic resistance is nowadays a major public health issue. Rapid antimicrobial susceptibility tests (AST) are one of the options to fight this deadly threat. Performing AST with single-cell sensitivity that is rapid, cheap, and widely accessible, is ch ...

National Academy of Sciences2023

Biofilm formation on human immune cells is a multicellular predation strategy of Vibrio cholerae

Alexandre Louis André Persat, Sofya Mikhaleva

Biofilm formation is generally recognized as a bacterial defense mechanism against environmental threats, including antibiotics, bacteriophages, and leukocytes of the human immune system. Here, we show that for the human pathogen Vibrio cholerae, biofilm f ...

CELL PRESS2023

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

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Fabio Pietrucci, Sara Bonella, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023

Structural Basis of the Allosteric Inhibition of Human ABCG2 by Nanobodies

Henning Paul-Julius Stahlberg, Dongchun Ni

ABCG2 is an ATP-binding cassette transporter that exports a wide range of xenobiotic compounds and has been recognized as a contributing factor for multidrug resistance in cancer cells. Substrate and inhibitor interactions with ABCG2 have been extensively ...

Academic Press Ltd- Elsevier Science Ltd2023

Blue Brain Nexus: An open, secure, scalable system for knowledge graph management and data-driven science

Henry Markram, Henry Genet, Alejandra Garcia Rojas Martinez, Sean Lewis Hill, Huanxiang Lu, Mohameth François Sy, Samuel Claude Kerrien, Michaël Fernand Paul Dupont, Silvia Rosario Jimenez Tejeda, Bogdan Roman, Ian Lavriushev, Anna-Kristin Kaufmann, Didac Montero Mendez, Wojciech Adam Wajerowicz, Pierre-Alexandre Fonta, Kenneth William Pirman, Julien Antonin Machon, Jonathan Raël Lurie, Dhanesh Neela Mana, Natalia Stafeeva, Alexander Désiré Ulbrich, Carolina Johanna Elisabeth Lindqvist

Modern data-driven science often consists of iterative cycles of data discovery, acquisition, preparation, analysis, model building and validation leading to knowledge discovery as well as dissemination at scale. The unique challenges of building and simul ...

2023

Universal machine learning for the response of atomistic systems to external fields

Yaolong Zhang

Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...

Nature Portfolio2023

Molecular simulation on two-dimensional nanoporous material for energy-efficient separation

Mohammad Tohidivahdat

The energy-consumption by the chemical and petrochemical industry in the European Union (EU) accounts for about quarter of its energy footprint. Approximately half of this energy goes toward chemical separation, currently dominated by thermally-driven pro ...

EPFL2023

Methodology for selecting measurement points that optimize information gain for model updating

Ian Smith, Numa Joy Bertola

Information collected through sensor measurements has the potential to improve knowledge of complex-system behavior, leading to better decisions related to system management. In this situation, and particularly when using digital twins, the quality of sens ...

2023

Identification of genes required for host-cell adhesion and antibiotic persistence of uropathogenic Escherichia coli via high-content screening

Thomas Marie Simonet

Uropathogenic Escherichia coli (UPEC) are the most common bacterial pathogens causing urinary tract infections (UTIs). Driven by the development of antibiotic resistant UPEC strains, UTIs have become a major public health issue and generate substantial hea ...

EPFL2022

Natural competence of the pathogen Acinetobacter baumannii: an elusive phenomenon

Nina Vesel

Natural competence for transformation is an important driver of horizontal DNA exchange between different organisms. This can result in accumulation of dangerous genetic features, such as antibiotic resistance genes, in a single organism. One example of an ...

EPFL2022

Photodynamic treatment of multidrug-resistant bacterial infection using indium phosphide quantum dots

Francesco Stellacci, Inyoung Yonah Lee

Infections caused by multidrug-resistant (MDR) bacteria pose an impending threat to humanity, as the evolution of MDR bacteria outpaces the development of effective antibiotics. In this work, we use indium phosphide (InP) quantum dots (QDs) to treat infect ...

ROYAL SOC CHEMISTRY2022

Molecular dynamics simulations of the evaporation of hydrated ions from aqueous solution

Philip Robin Loche

Although important for atmospheric processes and gas-phase catalysis, very little is known about the hydration state of ions in the vapor phase. Here we study the evaporation energetics and kinetics of a chloride ion from liquid water by molecular dynamics ...

NATURE PORTFOLIO2022

Unravelling the collateral damage of antibiotics on gut bacteria

Camille Véronique Bernadette Goemans

Antibiotics are used to fight pathogens but also target commensal bacteria, disturbing the composition of gut microbiota and causing dysbiosis and disease1. Despite this well-known collateral damage, the activity spectrum of different antibiotic classes on ...

2021

Dynamic persistence of UPEC intracellular bacterial communities in a human bladder-chip model of urinary tract infection

Graham Knott, John McKinney, Neeraj Dhar, François Signorino-Gelo, Kunal Sharma, Thomas Marie Simonet, Vivek Vijay Thacker

Uropathogenic Escherichia coli (UPEC) proliferate within superficial bladder umbrella cells to form intracellular bacterial communities (IBCs) during early stages of urinary tract infections. However, the dynamic responses of IBCs to host stresses and anti ...

2021

Ultimate control in chemistry

Andreas Osterwalder

Controlling reactions between molecules is a major fundamental goal in chemistry and doing so on the level of individual quantum states is very challenging. Now, control over the reactant state and full characterization of the product-state distribution of ...

2021