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

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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 ...

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 ...

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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 ...

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 ...

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DNA mechanics plays a crucial role in many biological processes, including nucleosome positioning and protein-DNA interactions. It is believed that nature employs epigenetic modifications in DNA to further regulate gene expression. Moreover, double-strande ...

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 ...

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 ...

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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

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

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

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

Extensions of Peer Prediction Incentive Mechanisms

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

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

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cgNA+: A sequence-dependent coarse-grain model of double-stranded nucleic acids

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

Structural Basis of the Allosteric Inhibition of Human ABCG2 by Nanobodies

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

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

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

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

Natural competence of the pathogen Acinetobacter baumannii: an elusive phenomenon

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

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

Unravelling the collateral damage of antibiotics on gut bacteria

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

Ultimate control in chemistry