Cells depend on moving ions like chloride across their membranes, and small molecules that can ferry ions across are sought after as possible treatments for diseases such as cystic fibrosis. We compar...

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Venez expérimenter les sciences avec les médiateurs du Palais de la découverte, discuter avec des scientifiques et découvrir l'exposition Transparence au Palais

I’m happy to share the Les Folies Moléculaires project I worked on. Check it out here (in French only): https://lnkd.in/ePXk4-CX

This study explores how NADPH oxidase 5 (NOX5) moves electrons across cell membranes to make reactive oxygen species. Using long molecular dynamics simulations and a linear‑response analysis, the work...

This is quite shocking and a new turn in the fabricated paper business: forging an author's identity.. where is all this going?

After my third failed simulation attempt this week, I found myself staring at page-long log message gibberish instead of the beautiful molecular simulation movie I'd hoped for. Sound familiar? Here's...

A missing link in molecular dynamics analysis? The Workflow Divide in Scientific Computing - Have you ever noticed that workflow-based software suites like Orange are all the rage in bioinformatics a...

Ever wondered how scientists make sense of the billions of atoms and mountains of data churned out by molecular simulations? Our latest review in Frontiers in Bioinformatics dives into the art and sci...

Last weekend, I found myself explaining my molecular research to an elderly person over tea and cookies. As I watched her eyes glaze over at terms like "protein folding" and "molecular dynamics," I re...

Looking back at my first major grant application, I wish someone had pulled me aside and shared some hard-earned wisdom. After 25 years in molecular science, here's what I learned the hard way: The s...

Trying to follow a little bit the quantum computing research, as it's getting slowly to the interesting bits. There is of course still a constant battle between quantum hype and quantum reality, espec...

This article explains how virtual reality helps researchers visualize and interact with 3D, time‑changing protein–ligand structures. It outlines three interactive levels—examining, exploring, and mani...

The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, inv...

Visualization is essential in the scientific discovery cycle and increasingly cross-disciplinary. It allows presenting complex data in a way that makes it more accessible. Here we use in particular th...

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Ever wish you could see exactly what your colleague is looking at when discussing a complex 3D protein structure? GazeMolVR makes that possible. This tool puts two scientists (or students, or anyone!)...