🔥The 9th Round of Easy Loan, Earn $40 Reward is in progress❗️ ⏰ Promotion Period: January 15th - Feburary 15th, 2025 👉 Register now and check more details at gate.io/campaigns/358

Quick information gathering from chem. eng. folks out there: do you have a pchem for engineers in your curriculum? One semester, I assume (or does anyone have 2)? Do you teach it, or does the chemistry dept.? What textbook do you use?

A recent news article in Nature described increasing numbers of editors mass resigning from for-profit journals, a symptom of misalignment of incentives between publishers’ demand for growth and profits, and the academics’ priority of quality, depth: nature.com/articles/d4158… 1/n

In that light, we thought we’d feature some testimonials from our own editorial board about why their incentives are well aligned for LiveCoMS, and why they like being editors! 2/n

Sapna Sarupria, University of Minnnesota: I was drawn to contribute to LiveCoMS because it is truly open access to both authors and the readers... 3,4/n

Sapna: ...It allows the readers and learners to be engaged with the papers, and eventually help the paper get multiple rebirths! This is what the scientific inquiry process should entail!! 4/n

Chris Ooostenbrink, BOKU, Vienna: I enjoy LiveCoMS because it collects the kind of documents that help early-stage researchers finding their way into our wonderful research. And under that cover, I finally learn how to do things myself. 5/n

Bjoern Baumeier, Eindhoven University of Technology: LiveCoMS stands out to me because it offers a unique platform for perpetual engagement ... 5,6/n

Bjoern: ... with and continuous updates of papers, with true open access at no charge, and is driven by scientists for scientists at all career stages. 7/n

Danny Cole, University of Newcastle: I support LiveCoMS because its unique best practices and perpetual reviews are ideally suited to newcomers to the field of molecular modelling, while remaining 100% free for both authors and readers! 8/n

A new preprint & research direction! Led by Edgar and in collaboration with Michael Shirts + Ahmad's team AbbVie: Assessing the accuracy and efficiency of free energy differences obtained from reweighted flow-based probabilistic generative models - go.shr.lc/3xDZ65J

Only two days left to apply for the hands-on MD workshop! Apply by Wednesday, April 24th (not Tuesday, error in the original post!)

Interested in what OpenFF is doing, but hard to see the big picture from our individual publications? We just published a review/perspective in J Phys Chem B that summarizes/highlights recent work! pubs.acs.org/doi/10.1021/ac…

🚨JCTC alert 🚨: My work in Shirts Research Group with Michael Shirts was just published in JCTC Papers JCIM & JCTC Journals - Replica exchange of expanded ensembles (REXEE): A generalized ensemble approach with enhanced flexibility and parallelizability! pubs.acs.org/doi/epdf/10.10… #compchem (1/2)

Congratulations to 2024-25 MolSSI Software Fellow, Timotej Bernat, a student with the Michael Shirts lab, who will conduct research on how to enable high-throughput exploration of chemical & morphological polymer design spaces. Welcome Tim!

I'm at #ACSFall2024! In Tuesday's ACS COMP poster session, I will present a poster about two free energy methods I developed during my PhD - alchemical metadynamics and REXEE (of which the tutorial has been released: ensemble-md.readthedocs.io/en/latest/exam…). Happy to chat and connect! #compchem

Question for the ML chem peeps: what approaches seem to showing promise for generating BOTH molecules AND the 3D configurations for those molecules? (Assume low dimensional molecular configuration space - ligands, not proteins - and there exists a cheapish scoring function)

We're hiring for faculty in ChBE at CU Boulder this year: see the ad below! jobs.colorado.edu/jobs/JobDetail…. Since most of my followers are computational, yes, we're definitely open to computational people, especially applications of QM and/or data science to chemical engineering.

Our Spring 2025 Award Winners are here! Congratulations to our CCG_MOE Excellend Award for Graduate Student winners!