Christopher Rowley

In celebration on Canada Day, our group website has been on-shored to www.rowleygroup.ca through @whc.ca

Introducing Machine Learning to Undergraduate Computational Chemistry Until this year, my computational chemistry courses only covered electronic structure and molecular simulation. Machine learning is now used...

I've written a new article on my log about adding machine learning to an undergraduate computational chemistry course. Dataset and codes are available on github.
teachphyschem.blogspot.com/2025/05/intr...

Who's that T12-er? Alison Bain: "The advice I always try to give undergrads is to be open to different opportunities."

Atmospheric chemist @alisonbain.bsky.social works as an assistant professor at @oregonstate.edu, where she measures aerosol particles to understand climate change. Read more: cen.acs.org/environment/...

#CENT12 #chemsky 🧪

Opinion: Recruiting U.S. scientists is a fine idea – except we’re barely supporting Canadian scientists as it is Before we look to take advantage of fleeing American talent, let’s nurture the Canadian talent we have here by increasing R&D spending

Opinion from LEK: Recruiting U.S. scientists is a fine idea – except we’re barely supporting Canadian scientists as it is /via @globeandmail www.theglobeandmail.com/opinion/arti...

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...

Great work on the prediction of druggable cysteines by group alum Ernest Awoonor-Williams

It was a pleasure to be involved! Fascinating work! I highly recommend the first paper from the thesis to anyone interested in chemical theory and GNNs pubs.rsc.org/en/content/a...

I was astonished to learn rapamycin was discovered in soil samples from a 1964 Canadian medical expedition to Easter Island and initially developed in Montreal. Suren Sehgal, the Canadian scientist who lead the research didn't have a wikipedia entry, so I wrote one: en.wikipedia.org/wiki/Surendr...

CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed Since its inception nearly a half century ago, CHARMM has been playing a central role in computational biochemistry and biophysics. Commensurate with the developments in experimental research and adva...

Happy to be part of CHARMM at 45 paper in JPBC pubs.acs.org/doi/full/10....

Modeling Intermolecular Interactions with Exchange-Hole Dipole Moment Dispersion Corrections to Neural Network Potentials Neural network potentials (NNPs) are an innovative approach for calculating the potential energy and forces of a chemical system. In principle, these methods are capable of modeling large systems with...

Happy to see Phuc and Siri's perspective on MLXDM dispersion corrections to NNPs is published in @JPhysChem pubs.acs.org/doi/10.1021/...

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

PTC-Virtual Seminar The Physical, Theoretical and Computational Chemistry (PTC) subject division is hosting a series of online seminars in the field of physical, theoretical, and computational chemistry. Following in the...

Don't miss the online seminar on membrane simulation by Dr. Ré Mansbach (Concordia University) and Dr. An Ghysels (Ghent University) April 30 2 PM EDT. Sign up link here: www.cheminst.ca/cic-virtual/...

Professors Kate Marczenko, Louise Dawe, and Bob Burk after the 2025 Don Wiles Lecture.

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

The graph neural network classifier identifies the electrophilic regions of a molecule.

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...

Welcome! Keep an eye on the invite codes. We have to bring over the rest of chemtwitter one by one.

Butterfly

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/...

Nominations are open for the MGMS Frank Blaney Award for early career faculty in computational chemistry. www.mgms.org/WordPress/pr...

A new blog post in time for the new semester: Obviously Students Don't Read Course Outline (and what do to about it): teachphyschem.blogspot.com/2023/08/obvi...