I do molecular simulation and like running with my dog. Any opinions expressed here are my own.
Kansas
Joined October 2020
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Molecular dynamics is not AI and has been around for 40 years. It’s Newton’s laws applied to a collection of atoms.
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.
Jeffrey Comer (he/him) retweeted
🔓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/arti…
📍 @KSUDAP
ALT RSC Medicinal Chemistry inside front cover for vol 14, issue 4.
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).