Our latest paper by Peilin Kang and Enrico Trizio is finally out on Nature Computational Science! 🚀🚀🚀 Check it out! 📜: nature.com/articles/s4358… IIT

Funded PhD studentship with the Byrne lab Inst of Systems, Molecular & Integrative Biology , with us supporting you on proteomics! Deadline July 1st. Please note funding is only available for UK students. Please contact the lead supervisor Dominic Byrne for more info (email in advert). findaphd.com/phds/project/e…

🚨JOB ALERT KLAXON🚨 3-year PDRA bridging structural bioinformatics and X-ray crystallography. Fantastic ccp4_mx context and friendly, dynamic team at Inst of Systems, Molecular & Integrative Biology. Involves using DL methods for RNA MR and structure validation. Details here: tinyurl.com/yhay4xtb.

Position available in my group. Another one coming up! Come join us at Oxford Postdoctoral research associate in Large-scale simulations of the E. coli cell envelope at University of Oxford jobs.ac.uk/job/DIB396/pos…

I have two fully funded PhD studentships in my lab in nanomedicine development (one on polymers and one on solid lipid nanoparticles), open to UK Home Fee status (or Irish) students only. Starting in October 24. Contact me if interested.

📢JOB OPENING📢 We are seeking PostDocs with a strong background in biological simulations willing to incorporate enhanced sampling and machine learning in their research Apply here to join us at IIT in the beautiful Genova ⛵️🍕 🔗: iit.taleo.net/careersection/… #compchem #RT

FEP and MD to look at polymerase enzymes. G:dCTP →G:dATP transformation, fidelity and nucleotide selection at the biding site. Check it out! ☺️ Congrats to David, first-author ! 💪👍 pubs.acs.org/doi/full/10.10… IIT JCIM & JCTC Journals

We're hiring an OpenMM software scientist to join our team to work on community driven software projects! The position is hybrid- and remote-eligible. careersearch.stanford.edu/jobs/software-… Please RT and help spread the word!

WEDAP: A Python Package for Streamlined Plotting of Molecular Simulation Data #MolecularDynamics pubs.acs.org/doi/10.1021/ac… Darian #ltchong University of Pittsburgh #JCIM Vol64 Issue15 #ApplicationNote

Enjoying the #SCI2024 in Milan, happy scientists from IIT !!! ☺️👍🔝 Joe Wallace Giorgia & Luigi 💪💪💪

Our cover art on JCTC! 🎨 Read the full article: doi.org/10.1021/acs.jc… IIT JCIM & JCTC Journals

I for one think that, for ML force fields to be useful for biomolecular simulations, it's okay to be less accurate, but should really be a lot faster, more stable, more interpretable, and more generalizable---a review on the space between MM and ML: arxiv.org/abs/2409.01931

And I have a second one - updated tutorials for GROMACS version 2024! These are new and distinct from the other set of tutorials published a few years ago (those will get a refresh, too). I hope they are useful! #compchem #OA #GROMACS pubs.acs.org/doi/10.1021/ac…

Collective variables without descriptors? In the latest preprint by Jintu Zhang, Luigi Bonati and Enrico Trizio we used graph neural networks to design CVs for enhanced sampling directly as a function of atomic positions 🧵⤵️ arxiv.org/abs/2409.07339 #compchem #mlcolvar #plumed

This article from Justin Lemkul of VT Biochemistry provides updated tutorials for the GROMACS software. Users are presented with several common applications in simulating protein dynamics, with an emphasis on robustness and cautions against common pitfalls. go.acs.org/b3y

Do you want to work at the interface of structural biology and #AI? We are #hiring Come to Paris for a CNRS 🌍 postdoc at Institut Pasteur, since 1887 funded by European Research Council (ERC) and co-supervised by @malletvincent Please RT!! #deeplearning #compbio More info here: research.pasteur.fr/b/vVT

Very proud of this work, ML/MM with full electrostatic coupling, Collaboration between UF and U of Buenos Aires. @pickering Jonathan Semelak Juan Santiago Camila Clemente Salvador I. Drusin Mariano Camilo Dario Ariel Estrin Ignacio Pickering Kate Kelso Huddleston chemrxiv.org/engage/chemrxi…

My group has a postdoctoral position available starting 1/1/2025 to investigate spin-electric effects in exchange-coupled molecular systems. The official call is available dropbox.com/scl/fi/bt6m7ty…. Contact me if interested.

Martini workshop registration now open !!!! See cgmartini.nl for details and how to apply. Looking forward to seeing you in Groningen, Aug 11-15th.