Christopher Rowley @RowleyGroup
Associate professor of computational chemistry at Carleton University. 🦋 rowley rowleygroup.ca Ottawa, ON, Canada Joined April 2012-
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Delighted to share our New and Notable commentary on @lyna_yunluo 's excellent new article ion channel rectification in @BiophysJ : Ion Channel Rectification Made Simple cell.com/biophysj/fullt…
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I was astonished to learn rapamycin was discovered in soil samples from a 1964 Canadian medical expedition to Easter Island. Suren Sehgal, the Canadian scientist who lead the research, didn't have a wikipedia entry, so I wrote one: en.wikipedia.org/wiki/Surendra_…
Huge congratulations to @wetmorelab for a very well-deserved award!
The Clara Benson Award is presented to recognize a woman who has made a distinguished contribution to chemistry while working in Canada. Congratulations to Stacey Wetmore of @uLethbridge on being the recipient of this award. buff.ly/403nGbW
Happy to be part of CHARMM at 45 paper in JPBC pubs.acs.org/doi/full/10.10…
Happy to see Phuc and Siri's perspective on MLXDM dispersion corrections to NNPs is published in @JPhysChem pubs.acs.org/doi/10.1021/ac…
Another successful group BBQ. Congratulations and farewell to Siri and Yuliia!
Thrilled to see Victor's work on Graph neural networks for identifying protein-reactive compounds published in @digital_rsc pubs.rsc.org/en/content/art…
Christopher Rowley retweeted
@naturemethods @WahChiu1 @gpintilie @abhisekhsingha1 @RandyJRead @amondal_chem @ColinMPalmer @dkumar02 @Chaitanya_VS @langlijundaisy @DAIS_research Glad to be part of this competition with @abhisekhsingha1, trying out NNP/MM on fitting of ligand-bound cryo-EM structures
Christopher Rowley retweeted
This analysis presents the results, and best practices for assessing cryo-EM structures of liganded macromolecules. @WahChiu1, @gpintilie, @abhisekhsingha1, @RandyJRead, @amondal_chem, @ColinMPalmer, @dkumar02, @Chaitanya_VS, @langlijundaisy, @DAIS_research
Christopher Rowley retweeted
🚨 New @ChemRxiv preprint from the lab: "AIMNet2: A Neural Network Potential to Meet your Neutral, Charged, Organic, and Elemental-Organic Needs". Loooong time in the works...so excited to share this with #compchem chemrxiv.org/engage/chemrxi…
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
Don't miss this online seminar on membrane simulations by Ré Mansbach and An Ghysels.
We've got one more seminar lined up for you this year! Join us April 30 at 2 pm ET for some computational biochemistry with Dr. Ré Mansbach (Concordia University) and Dr. An Ghysels (Ghent University) cheminst.ca/cic-virtual/se…
Christopher Rowley retweeted
Passionate about force fields? Got great ideas for the future of force field design? We are looking to support applicants to the @MSCActions Postdoctoral Fellowships scheme in collaboration with @openforcefield! Check eligibility criteria below and get in touch if interested⬇️
We've got one more seminar lined up for you this year! Join us April 30 at 2 pm ET for some computational biochemistry with Dr. Ré Mansbach (Concordia University) and Dr. An Ghysels (Ghent University) cheminst.ca/cic-virtual/se…
Great visit to @chemuoft chemical physics theory group for PhD defence. Congratulations Dr. Colberg!
Thrilled to have @LouiseDawe visit from @WLUChemBiochem as the 2025 Don Wiles lecturer.
Christopher Rowley retweeted
Looking for a computational scientist who's interested in a permanent position in Toronto. Physics background, and some QM & ML experience a must. If you're at the #APSMarchMeeting come talk to me after my talk!
Very proud that PhD grad @ernest_chemist has taken a position as a Senior Scientist at Schrodinger Inc!
Christopher Rowley retweeted
Our next article by @cortogantese et al: "Graph neural nets like SchNet and AIMNet self-organize chemical space according to chemical moieties. Whatever is close in chemical sense is also Euclidean close in latent embedding space." doi.org/10.1039/D3DD00… #ChemAI #XAI #CompChem
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/chemr…
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