If you want to read about the #permeation of the #anticancer cisplatin through the plasma membrane : rdcu.be/b2BPR #molecularDynamics #compchem #biophysics

I just put that there...

And now we definitely know that Phospholipid distribution in the cytoplasmic membrane of Gram-negative bacteria is highly asymmetric, dynamic, and cell shape-dependent Science Advances advances.sciencemag.org/content/6/23/e…

It is finally out in Nature Communications: "Multisecond ligand dissociation dynamics from atomistic simulations" by B. Lickert, Simon Bray, @MolDynFR and me - how to reach minutes in MD via biased sims and Langevin dynamics & monitor protein-internal friction. disq.us/t/3pftn9t

Our work from Andricioaei group at UCI Chemistry on "Weighted Ensemble Milestoning" is now online and has been selected as 'Editor's Pick' in the Journal of Chemical Physics! This is my first publication from my PhD! aip.scitation.org/doi/10.1063/5.… WESTPA Software

#compchem Good read : Membrane permeability of small molecules from unbiased molecular dynamics simulations doi.org/10.1063/5.0013…

In autumn we welcomed new members - postdocs Mehrnoosh Khodam Hazrati and Timothée Rivel, also a PhD student Sofia Blasco.

Christmas came early for us. We were awarded by ERC Consolidator Grant from European Research Council (ERC). erc.europa.eu/news-events/ma…

A 4-months funded internship for master's students is available in the group of C. Ramseyer (France) to study the interactions between antimicrobial peptides and membranes of Gram negative bacteria #MolecularDynamics #compchem filesender.renater.fr/?s=download&to…

Last publication with @SavenkoMariia (Christophe Ramseyer's group, @Chrono_env) showing that supported #lipid systems reorganize continuously following the hydrophilicity of the #substrate. #MDsimulations #MolecularDynamics #CompChem #SLB #SAM pubs.acs.org/doi/10.1021/ac…

Come work with us in Oxford Biochemistry. We have an opening for a PDRA position to work on coarse-grained models of various macromolecules. my.corehr.com/pls/uoxrecruit… Please RT

Do you want to be part of the next revolution? We are opening soon a full-time position for #PLUMED software development based at SISSA. Starting date March 1st, 2023, more info & updates at github.com/plumed/opening… . Please RT!

Я — чарівниця🪄 Ізюму і відкриваю збір на дрова для людей цього міста Харківщини Збір командний, моя частина збору 🎯 — 50000 грн. Проблема з паливними матеріалами у місті величезна. Придбаємо 100 тонн 🪵 брикетів руф та доставимо. Ми потрібні людям в Ізюмі. Посилання на 🫙⬇️:

Third, Tim Rivel and Denys Biriukov presented new collective variables to study the energetics of lipid membrane pores. pubs.acs.org/doi/10.1021/ac… Good job!

📗 #PublicationsOfTheWeek: "Free Energy of Membrane Pore Formation and Stability from Molecular Dynamics Simulations" in JCIM & JCTC Journals ➡️ See more: pubs.acs.org/doi/10.1021/ac… #CEITECScience VachaLab Denys Biriukov

These two works now have their great covers as well 🙂

Free Energy of Membrane Pore Formation and Stability from Molecular Dynamics Simulations #MolecularDynamics pubs.acs.org/doi/10.1021/ac… Tim Rivel Denys Biriukov VachaLab CEITEC #JCIM Vol65 Issue2 #compchem

Role of Divalent Ions in Membrane Models of Polymyxin-Sensitive and Resistant Gram-Negative Bacteria #MolecularDynamics pubs.acs.org/doi/10.1021/ac… VachaLab Tim Rivel CEITEC #JCIM Vol65 Issue3 #compchem