[ASAP] Characterization of Heparin’s Conformational Ensemble by Molecular Dynamics Simulations and Nuclear Magnetic Resonance Spectroscopy ift.tt/cu96kJF

Still there

"When we give up trying to run our own life or when we give up what seems so precious and so utterly indispensable to us, it is then (and only then) that we suddenly find the true joy of being a Christian…” James Montgomery Boice

What the Andromeda galaxy would look like from earth if it was a bit brighter. More:cutt.ly/SY8LpFT

Stumbled upon this gem from an old paper from 1918...😂

I will soon advertise one PhD position to work with simulations of the bacterial cytoplasm and substrate channeling. Stay tuned! DM if you want to know more. #compchem

My group is looking for a computational postdoc. Projects range from better understanding the thermodynamics and dynamics of molecular recognition to development and application of methods that speed up structure-based drug discovery. Emphasis on the role of solvation. RT pls.

PostDoc position available in my group. Please RT (and apply ;) ) You will be working in the beautiful city @mainz_de at Mainz University and do research in the field of structure-based drug design. stellenboerse.uni-mainz.de/HPv3.Jobs/jgu/…

I'm after any molecular dynamics simulation data for some upcoming talks / videos. Can anyone help me out? I'm currently after ideally a simulation showing ions passing through an ion channel. Ideally lots of time steps, lots of atoms (waters, ions, EVERYTHING)

Our Martini 3 small molecule paper (doi.org/10.1002/adts.2…) has been selected as part of the "Best of the Advanced journals 2022" collection. Congrats Riccardo Alessandri 🇺🇦, Jonathan Barnoud, Anders, Ilias, Alex and Siewert-Jan Marrink ! #CoarseGrained #Martini3 #SmallMolecules #MDsimulations

Really digging Polars library for data analysis. It's like Pandas but implemented in Rust. Works well with rdkit. I think there is a great future for rust code + python wrappers.

Presenting MAD: the Martini Database Server. MAD is designed for the sharing of structures and topologies of molecules parametrized with Martini. MAD also provides a GUI to convert atomistic structures into CG structures and prepare complex systems. pubs.acs.org/doi/abs/10.102…

I'm looking for postdocs interested in protein complexes and sequence space. How new complexes are distributed in sequence space, and how new interactions modify the sequence space available to enzymes. Email me if interested. Retweet pls

Why don't we establish an Academic Royalties System (ARS): → Academics receive royalties for their published works → Similar to how authors and musicians earn royalties for their creations Why are we consistently giving away our creations for free to make publishers money?

I’m looking for a postdoc who would like to work primarily in the wet lab while also learning a bit of computational protein design. Lots of exciting projects! Please reach out if interested!

If you’re in a meeting at a big tech company and have no idea what’s going on just ask “but will it scale?” and you’ll get promoted.

5-step method to reading scientific papers: 1. Read the abstract. 2. Predict the conclusions based on your limited knowledge of the results. 3. Go to conclusions & see if they match. 4. If they match, don't read the paper, move on. 5. If they don't match, read the paper closely.

Running constant pH MD with GROMACS just got easier! 🖥️✨ Our new preprint"phbuilder: a tool for efficiently setting up constant pH molecular dynamics simulations in GROMACS" is out: chemrxiv.org/engage/chemrxi… Big thanks to A. Jansen and P. Buslaev who actually did the programming🥳

I am pleased to announce that Anne M. Brown and I are guest editing a special issue of Archives of Biochemistry and Biophysics and we invite your contributions! The issue will focus on interactions of small molecules with enzymes (including ribozymes) 1/n

🔬Join the Cress Lab UC Berkeley Institute for Geographic Information Science! We're hiring a Research Tech/Lab Manager to lead lab operations & support our research in phage engineering and precision microbiome editing.🧬🦠Apply here to be part of our innovative team! is.gd/4ol7Hj Retweets appreciated!