F.P. Morgan
@ecfp.bsky.social
October 23, 2025 at 4:19 PM
haven't tried it myself, but saw a presentation on this one by @talagayev.bsky.social and it looked good github.com/wolberlab/Op...
GitHub - wolberlab/OpenMMDL: Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes - wolberlab/OpenMMDL
github.com
October 4, 2025 at 8:01 PM
haven't tried it myself, but saw a presentation on this one by @talagayev.bsky.social and it looked good github.com/wolberlab/Op...
openmm is great for this purpose, good python bindings and easy installation (for md standards...)
October 4, 2025 at 11:36 AM
openmm is great for this purpose, good python bindings and easy installation (for md standards...)
that's not the SMILES of oxalic acid, and the structure shown also isn't oxalic acid nor carbonate.
September 19, 2025 at 6:51 PM
that's not the SMILES of oxalic acid, and the structure shown also isn't oxalic acid nor carbonate.
Paraquat might be unstable upon pyrolysis. Turns to less toxic bipyridine apparently. Upon looking it up, toxicity to dopaminergic neurons of paraquat has been extensively studied and was shown to be real, so while I can't speak for the real PD risk, the biological proof-of-concept is there
September 8, 2025 at 8:44 PM
Paraquat might be unstable upon pyrolysis. Turns to less toxic bipyridine apparently. Upon looking it up, toxicity to dopaminergic neurons of paraquat has been extensively studied and was shown to be real, so while I can't speak for the real PD risk, the biological proof-of-concept is there
it seems obvious it could cause PD, given its similarity to MPP+
September 8, 2025 at 8:05 PM
it seems obvious it could cause PD, given its similarity to MPP+
yes, me. i used marvinsketch for some time because it was linux friendly
August 20, 2025 at 4:07 PM
yes, me. i used marvinsketch for some time because it was linux friendly
github.com/HaolinZhan/P... (agree that it's weird it's not linked by the journal, and not claiming a few example matlab files are satisfactory)
GitHub - HaolinZhan/PE-NMR
Contribute to HaolinZhan/PE-NMR development by creating an account on GitHub.
github.com
August 6, 2025 at 8:19 PM
github.com/HaolinZhan/P... (agree that it's weird it's not linked by the journal, and not claiming a few example matlab files are satisfactory)
it's a "cautionary principle" model - assumes every unseen chemical is toxic just to be sure!
April 10, 2025 at 8:08 PM
it's a "cautionary principle" model - assumes every unseen chemical is toxic just to be sure!
nice, as the product is a michael acceptor too it might even be possible to conjugate with a second AA...
March 13, 2025 at 8:05 PM
nice, as the product is a michael acceptor too it might even be possible to conjugate with a second AA...
Hyperzrone A: great structure and great name to boot
March 10, 2025 at 3:50 PM
Hyperzrone A: great structure and great name to boot
The activity of this new compound is unknown, but Taxol itself has low oral bioavailability and is actually not that potent, being dosed at 100-175 mg/m2 IV. Seems like it wouldn't be that difficult to safely deal with in an academic lab.
March 7, 2025 at 12:13 AM
The activity of this new compound is unknown, but Taxol itself has low oral bioavailability and is actually not that potent, being dosed at 100-175 mg/m2 IV. Seems like it wouldn't be that difficult to safely deal with in an academic lab.