Lecturer in Chemistry at @sst_une @UniNewEngland investigating salts, thermodiffusion, malaria & PAHs. PhD in Quantum Chemistry. @anionthefuture podcast host.
Canberra, Australian Capital T
Joined July 2017
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Stoked to announce our “sho” paper is on the front cover of @ChemicalScience! #ChemSciCovers
Making the artwork was kind of fun, so maybe if this science thing doesn’t work out… 🤷♂️
ow.ly/v8Yu50GWfjy
@UON_research @arc_gov_au
#PhDChat #AcademicChatter
Adding some more work that goes against my chemical intuition before starting this work on the inductive effect, polarizability, and generally, electron density distribution. I've got to break what I was taught in early university studies. Hopefully the next gen won't have to :)
We are told that choral is more readily hydrated because the carbon is more delta positive. It isn’t!
pubs.acs.org/jceda8/article/…
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…
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/arti…).
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/acs…
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/ar…
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/… #CompChem #Cheminformatics #PAH @Lab_initio
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/arti…
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
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!
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/D4CP01975J). Here is a small thread explaining the cover art and teasing the solvent extension of ϸ.
1/n
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
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/D4CP01975J
8/8
Kasimir Gregory retweeted
Excited & proud of the fantastic @yiechanglin for her wonderful exit seminar & submitting her PhD thesis 🎆🎉
YC has been an integral part of our lab and @RSB, & we can't wait to see all the amazing things she will achieve as #DrLin 👩🔬
#PhDone #Doctor #ProudSupervisor #LabStar
Kasimir Gregory retweeted
Amazing first day back in Canberra! Keeping up with tradition and having a bubble tea with the lab (+ the labs of @em_furlong and @kasimirgregory) 🧋🎉
