Addressing underestimation of waterborne disease risks due to fecal indicator bacteria bound in aggregates.

Aims: This study aims to identify and address significant limitations in current culture-based regulatory methods used for monitoring microbiological water quality. Specifically, these methods' inability to distinguish between planktonic forms and aggregates containing higher bacterial loads and associated pathogens may lead to a severe underestimation of exposure risks, with critical public health implications.

Methods And Results: We employed a novel methodology combining size fractionation with ALERT (Automatic Lab-in-a-vial E.

Evaluation of All-Atom and Martini 3 Coarse-Grained Force Fields from the Structural Investigation of Nitroxide Spin Probes and Their Confinement in Beta-Cyclodextrin.

Nitroxide radicals have found wide applications as spin labels or probes, and their guest-host interactions with cyclodextrins exhibit enhanced applications in electron spin resonance (ESR) spectroscopy and imaging due to improved biostability toward reducing agents. Although the computational prediction of the guest-host binding has become increasingly common for small ligands, molecular simulations regarding the conformational preferences of hosted spin probes have not been conducted. Here we present molecular dynamics simulations at an atomistic level for a set of four TEMPO (2,2,6,6-tetramethylpiperidine 1-oxyl) spin probes and thereafter develop coarse-grained models compatible with the recent version of the Martini force field (v 3.

Molecular modeling of the carbohydrate corona formation on a polyvinyl chloride nanoparticle and its impact on the adhesion to lipid bilayers.

The pervasive presence of nanoplastics (NPs) in the environment has gained increasing attention due to their accumulation in living organisms. These emerging contaminants inevitably interact with extracellular polymeric substances along respiratory or gastrointestinal tracts, and diverse organic coating on the surface of NPs, known as bio- or eco-corona, is formed. Although its impact on altering the NP properties and potential cell internalization has been extensively examined, studies on its role in NP partitioning in the cell membrane are elusive yet.

Coarse-Grained Model of Phytic Acid for Predicting the Supramolecular Architecture of Ionically Cross-Linked Chitosan Hydrogels.

Phytic acid is a polyphosphate whose ionized form is used as a cross-linking agent to formulate chitosan-based nanoparticles and hydrogels as carriers with remarkable adhesivity and biocompatibility. To predict the underlying cross-linking pattern responsible for the structural arrangement in the chitosan hydrogels, we put forth coarse-grained parametrization of the phytic acid compatible with the Martini 2.3P force field.