Kasimir Gregory @kasimirgregory
Lecturer in Chemistry at @sst_une @UniNewEngland investigating salts, thermodiffusion, malaria & PAHs. PhD in Quantum Chemistry. @anionthefuture podcast host. anionthefuture.com Canberra, Australian Capital T Joined July 2017-
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Kasimir Gregory retweeted
My new paper in Springer’s Society journal. A brief overview of Hindus in Fiji and their contributions in making Fiji 🇫🇯. link.springer.com/article/10.100…
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Glad to see this work out in the public. Had early moments thinking the initial data was wrong because it didn't match what we'd been taught in 1st year chemistry (pubs.rsc.org/en/content/art…). Here, we (mostly @Mark_Elliott_CF!) continued probing it. Maybe 1st year needs an update!
Our fresh look at the inductive effect is out in J. Chem. Educ. This was a really satisfying collaborative effort, and I think you might be surprised by some of the implications. pubs.acs.org/doi/10.1021/ac…
Kasimir Gregory retweeted
Great to see this paper with @whoiselainetao out in print at the Biophysical Journal. Using Alphafold to study conformational transitions in 32 voltage-gated ion channel superfamily members #ionchannel #AI #StructuralBiology sciencedirect.com/science/articl…
PAHAPS estimates PAH isomer energies from XYZ in seconds. Backed by our JCC study of 38k nonplanar PAHs: ΣDihedral (MAD ~3.6 kcal/mol), +HOMA (~2.5), +fitted xTB (~0.8). Open access: onlinelibrary.wiley.com/doi/10.1002/jc… #CompChem #Cheminformatics #PAH @Lab_initio
@OrbMaterials @TimothyDuignan Incredible!
Kasimir Gregory retweeted
Thrilled to share our latest preprint from @yiechanglin & @ciara__wallis showing AF2-Multimer and AF3 can quickly & accurately predict the oligomeric states & structures of proteins (& maybe can identify multiple biologically relevant oligomeric states 👀) tiny.cc/oligomers
Kasimir Gregory retweeted
Great paper here from the group of Ed Johnson pubs.rsc.org/en/content/art…
Kasimir Gregory retweeted
Tao and Corry @CorryLab @ANU_RSB_BSB investigate the binding of sodium channel inhibitors to the Naᵥ1.5 pore using simulations, revealing promiscuous, polyspecific binding at the fenestrations and central cavity. hubs.la/Q031spy70
@CorryLab @yiechanglin @ciara__wallis That is a siiick dinosaur dress!
@TimothyDuignan Plus temperature effects or mixed salts or nonaqueous. etc etc etc etc. So many potential doors to open!
@TimothyDuignan Sounds great Tim! It looks like your research is producing awesome results. I mean that nucleation video is fascinating to watch! I'd be super curious about LiSCN!? We once heated it to try and dry it more and it hygroscopically "self-solvated". Plus solubility limits are high!
I'm late to the party seeing this... but this is so sick! Nucleation/dissolution being captured in MD like this could very possibly answer a lot of the loose-end questions I've been having in my research the past few years. Exciting results for sure!
This is the most surprising and exciting result of my career: we were running simulations of NaCl with a neural network potential that implicitly accounts for the effect of the water, ie a continuum solvent model (trained on normal MD) when Junji noticed something strange: 1/n
Yes and yes. For the details though – I’ll refer you to the paper (and the SI for those who dare): doi.org/10.1039/D4CP01… 8/8
Could solvent interactions with ions also be dominated by the electrostatic contribution to their intermolecular interactions? And what about the solvent interactions with themselves? 7/n
Have you ever wondered if ϸ "sho" could work for solvents in addition to ions? No? That’s alright. Did it anyway and it’s on the front cover of @PCCP (doi.org/10.1039/D4CP01…). Here is a small thread explaining the cover art and teasing the solvent extension of ϸ. 1/n
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