they are students and students make mistakes. They make lots of mistakes. They are students. Hey, me too, science is hard and nature is merciless. I am sorry but I am in general not very sympathetic to PIs when this happens. You have to check everything, you have to see if

Estimating the convergence of MetaD usually requires a-posteriori analysis. Moreover the sampling obtained while tuning simulation parameters goes unused. Antoniu developed an approach (& code) to tackle these issues: chemrxiv.org/engage/chemrxi… Crystallisation in the Real World UCL Chemical Engineering

Digitally designing crystallization processes from molecular structure. What does it entail & how close are we? These and other questions are addressed in this (rather extensive) collaborative work led by Chris Burcham Eli Lilly and Company : doi.org/10.26434/chemr…

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We have a PhD opening within ht-MATTER - High-throughput modelling of Molecular crystals out-of-equilibrium - UCL Chemical Engineering! If you are interested in molecular simulations, crystal nucleation, & statmech, get in touch! RTs (RPs?) appreciated! Details: findaphd.com/phds/project/p…

Pyrophosphorylation is extensive in human proteins. (phosphorylation of pSer to ppSer) nature.com/articles/s4158…

💥Join the Sosso Group at Warwick Chemistry 💥 We are looking for a Postdoc to work on a The Leverhulme Trust-funded project titled: “Unlocking the Rational Design of Novel Pressure-transmitting Media”, in collaboration with Senn Group . Details at: warwick-careers.tal.net/vx/appcentre-e… .

A new preprint is out, led by Fabienne Bachtiger! We use thermodynamics of phase transitions in confined volumes to estimate the solubility curve of molecular crystals from a handful of equilibrium MD simulations and assess agreement with exp. data! doi.org/10.26434/chemr…

This work is now out in a revised (and more readable) form on Crystal Growth & Design / ACS! Thanks to all who gave us feedback formally & informally!

The work of Antoniu is now out in JCIM & JCTC Journals (lnkd.in/e3cBJTvN) together with an application of MFI to the study of beta scission reactions in explicitly solvated systems led by Francesco Serse in collaboration with Matteo Pelucchi Politecnico di Milano lnkd.in/eaeZhgQ8

Per me le migliori olimpiadi degli ultimi 4 anni

Listen to Kelly.

TIL that proteins are depicted as "ribbon-like" structures, with alpha helices as spirals and beta-sheets as arrows, because of Jane Richardson. In 1981, Richardson hand-drew and -colored proteins for a research paper. Her style was later adopted by the protein science field.

Shout-out to the PLUMED folks who have been working on a gorgeous plumed-tutorials.org website, with everything you wanted to know on rare event sampling. Now featuring also a 🧑‍🚀 lecture on path integral metadynamics plumed-tutorials.org/lessons/24/005…

Doing good science is 90% finding a science buddy to constantly talk to about the project.

I just visited the Italian asylum camp in Gjadër, Albania. Here is why it’s completely useless and a EUR 60mn fake news propaganda dump👇🏽 /1

Dear Colleagues, We are extending our early bird registration deadline to December 17th as there have been some issues both with the Carte Achat service as well as with the website. All have now been sorted. tribute2angelos.fr/page/home/

A new Molecular and Statistical Biophysics seminar today! Matteo Boccalini gave a talk with title “Exploring RNA Destabilization Mechanisms in Biomolecular Condensates through Atomistic Simulations”