Jeffrey Comer (he/him)

@agrossfield Sometimes such values can be usual for comparison between different ligands even if the absolute values are ludicrous. I’ve gotten values like –32 and –28, where rigorous calc gives –10 and –7 kcal/mol.

🔓Take a look at this #OpenAccess research from @JeffComerSim and colleagues, as featured on the inside front cover of our latest issue: 'Computational design of a cyclic peptide that inhibits the CTLA4 immune checkpoint'👀👀 pubs.rsc.org/en/content/art… 📍 @KSUDAP

@andrewwhite01 We should probably be fighting for those to be more open too. I do FEP and docking solely with open source code (although the proprietary codes are probably more friendly for novices).

I see some pushback on papers that involve proprietary models like GPT-4, famously from Science. Here are some examples of proprietary models used in science : 1. NMR machines 2. HPLC machines 3. Docking/FEP models 4. DNA sequence machines 5. Microscopes 6. SPR machines

@wpwalters I didn’t know such a thing could exist. Under what circumstances do you encounter them? Gas phase? In organic solvents?

In cheminformatics, we sometimes encounter datasets containing uncharged tetravalent nitrogens, which the RDKit doesn't like. Here's a quick gist showing how datamol can fix these molecules. gist.github.com/PatWalters/c2f…

@fchollet People saying Python is inelegant have never written anything in C++. It’s on another level.

Python is usually an elegant language. But `if __name__ == "__main__"` is one exception.

My image of self-assembling peptides on graphene got selected as cover art for JCIM! pubs.acs.org/toc/jcisd8/62/… @KSUDAP @ACS4Authors #MyACSCover

@LindorffLarsen In the US, there is a much bigger jump between postdoc and Asst. Prof. My income tripled between my CNRS postdoc and my Asst. Prof. position at Kansas State. I don't think most US postdocs are getting what St. Jude quotes.

Happy Postdoc Appreciation Week Average salaries (pre progressive tax) at @uni_copenhagen 🇩🇰, relative to full professor Professor: 100% Assoc. Prof.: 72% Assist. Prof.: 60% Postdoc: 57% PhD student: 46%

Designed a cyclic peptide that folds and self-assembles at the graphite/graphene–water interface using molecular dynamics simulation and verified the formation of linear patterns experimentally. In my opinion, the coolest work I've ever done. doi.org/10.1021/acs.jc… @JCIM_JCTC

That’s my collaborator!

🎓#KState graduation is underway! 🎉🥳👏A big congrats to Dr. Thakkar and Dr. Comer! Dr. Thakkar is the first PhD to come out of the @JeffComerSim lab! Well done by all! @KSUCVM @KSUGradSchool

A little bit late, but congratulations to Ravi on being the first student to graduate from my lab!

@andrewwhite01 @bradyajohnston Oooh, I want to try it!

Congrats to @bradyajohnston to really solving the problem of going from molecular dynamics trajectory to Blender geometry. I's going to enable some cool new visualizations/art in computational chemistry. @bradyajohnston's code: github.com/BradyAJohnston…

@yinglongmiao @lab_miao @KUMolBio @ChemKu @KUCollege @KUprovost @ResearchAtKU @UnivOfKansas Congratulations, Yinglong! You have worked hard and definitely deserve it!

It has been such a great journey since August 2017! Wholehearted thanks to EVERYONE in @lab_miao, supportive mentors/colleagues in KUCompBio, @KUMolBio and @ChemKu, @KUCollege, @KUprovost, @ResearchAtKU, @UnivOfKansas, wonderful collaborators, funding & computing resources!

@davidlmobley It's a lot easier to write a proposal if you already know what most of the results are.

So common I'm almost surprised it's news. It's almost as if this is the recommended approach.

Our article on hydrocarbon aggregation at the graphene–water interface in Nanoscale Advances has been highlighted as a Popular Advance! rsc.li/nanoscale-adva… @KSUDAP

Graphene and graphite in water may be covered in airborne hydrocarbon contaminants under typical laboratory conditions. pubs.rsc.org/en/content/art… @KSUDAP @nanoscale_rsc

I’m excited for the new Dune movie because I think the world is ready for a teenage hero who spends most of the time hanging out with his mom.

@davidlmobley Nice work! It seems like every group has a different protocol and few have a good justification for what they do, so this is helpful. The “simple scheme” used no restraints, while the “gentle scheme” had many stages. Do you think all stages are necessary or maybe good practice?

Ever wondered if the details of molecular dynamics equilibration matter much? We ran across one system where equilibration protocol reliably makes the difference between ligand unbinding and stability. This changes what we’ll do in the group. chemrxiv.org/engage/chemrxi… #CompChem

@agrossfield @drugmonkeyblog I have some criticisms of it, but I’ve used it for all my figures for 10 years.

Vector me?

@CiaranJHarman I have a few half written manuscripts that would be perfect for that journal.

Can someone start a 'Journal of Neat Analytical Results I Can't Be Bothered to Turn Into Full Papers'?