Another group summer BBQ in the books. Best wishes to Pohl and Chris on their next steps.

Training it specifically for a system and using MBIS charges can give us better agreement. These models can also give spurious local minima if they are undertrained.

Takeaways: An "out of the box" NNP trained on other molecules will get some features right, but quantitative agreement is lacking for intermolecular interactions, particularly at long range.

Delighted to share our New and Notable commentary on Lyna (Yun) Luo's excellent new article ion channel rectification in @biophysj.bsky.social:

Ion Channel Rectification Made Simple www.cell.com/biophysj/ful...

A preprint of our perspective, Modeling Intermolecular Interactions With XDM Dispersion Corrections to Neural Network Potentials is now live. Please send comments! go.shr.lc/3UuvZcU

Thrilled to have @louisedawe.bsky.social
visit @carletonu.bsky.social as the 2025
2025 Don Wiles lecturer.

New preprint on our group's graph neural network classifier to predict of a compound will react with a protein nucleophile. We predict that the ~5% of the ChEMBL database is protein-reactive doi.org/10.26434/che...

Each year Carleton University has a butterfly show in their greenhouse. Easily my favourite day of the year.

Thrilled to host the NMR-themed PTC virtual seminar Oct 3 2 PM ET. Registration and details www.cheminst.ca/cic_virtual/...