iiinova — where your digital self keeps evolving

Ignacio Pickering @ignaciopickering.bsky.social · 02/09/2026

Congratulations Adrian Roitberg, @adrianroitberg.bsky.social, for the highly prestigious 2027 ACS National Award for Computers in Chemical and Pharmaceutical Research! I feel very grateful for having had you as my advisor during my PhD. This award is very well deserved! cen.acs.org/acs-news/acs...

cen.acs.org

ACS names 2027 National Award winners

The winners are being acknowledged for their outstanding achievements in chemistry across various fields in the discipline

040

Reposted by Ignacio Pickering

Olexandr Isayev 🇺🇦 🇺🇸 @olexandr.bsky.social · 09/04/2026

🚨 AIMNet2 MLIP models are now available on @huggingface 😊 Check it out: huggingface.co/isayevlab and updated documentation: isayevlab.github.io/aimnetcentral/… #compchem #compchemsky #chemsky

huggingface.co

isayevlab (Isayev Lab at CMU)

AI4Science and Science4AI

0155

Reposted by Ignacio Pickering

Adrian Roitberg @adrianroitberg.bsky.social · 01/05/2026

Amber/26 and AmberTools/26 has been released! Lots of new features added. As always, free to academic, and now with new licensing options for industry. Go give it a try ! ambermd.org

ambermd.org

The Amber Molecular Dynamics Package

Amber is a package of programs for molecular dynamics simulations of proteins and nucleic acids

0244

Reposted by Ignacio Pickering

Miranda-Quintana group @groupquintana.bsky.social · 09/04/2026

Nothing like #iChem to process ultra-large chemical libraries! github.com/mqcomplab/iC...

041