Associate professor of computational chemistry at Carleton University. 🦋 rowley
Ottawa, ON, Canada
Joined April 2012
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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/chemrxiv…
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⬇️
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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!
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/D3DD00200D #ChemAI #XAI #CompChem
ALT PCA of Oxygen-type embedding vectors of QM9-trained SchNet
Christopher Rowley retweeted
Exciting news! Our lab is moving to the @uOttawaScience Department of Chemistry & Biomolecular Sciences. We're looking for graduate students to join us starting May-September 2024. For more information, please email me.
Christopher Rowley retweeted
Mark your calendars for our fundamental DFT seminar on Nov 7th at 2pm ET featuring talks from Viktor Staroverov (Western University) and Matthias Ernzerhof (Université de Montreal) cheminst.ca/cic-virtual/semi…
Christopher Rowley retweeted
University of Windsor: Biophysical Chemistry or Physical Biochemistry dlvr.it/SwkmFF
Christopher Rowley retweeted
We are pleased to announce the release of an optimized implementation of the NNP/MM method. Our upgraded implementation significantly enhances simulation speed, approximately quintupling its efficiency. Thanks to the authors!
pubs.acs.org/doi/10.1021/acs…
Christopher Rowley retweeted
Celebrating Rudy Marcus’ 100th birthday @Caltech @CaltechCCE @NobelPrize . Still loving #chemistry!!
Christopher Rowley retweeted
New this week! DeRosa et al. provide guidance on the experimental design and data analysis of aptamers and considerations for improving reproducibility in experiments
go.nature.com/3Ok8eCC
Christopher Rowley retweeted
What does a day in the lab look like with Alán Aspuru-Guzik (@A_Aspuru_Guzik)?
We follow the Canada CIFAR AI Chair and co-director of our Accelerated Decarbonization program for a day in #REACH2023
cifar.ca/cifarnews/2023/06/0…
Christopher Rowley retweeted
Very excited to share that our work on protein:protein complex free energy calculations has now been published! pubs.acs.org/doi/abs/10.1021…
Thanks so much to Dominic Rufa, Iván Pulido, @mikehenry42, @sukritsingh92 from @jchodera’s group + Laura Rosen, Kevin Hauser from @Vir_Biotech!
Interested in predicting mutational impact on protein:protein binding?
Our new preprint provides a workflow (using open-source software, Perses) for running free energy calculations on protein:protein complexes, focusing on diagnosis of sampling issues: biorxiv.org/content/10.1101/…
Christopher Rowley retweeted
"A transferable double exponential potential for condensed phase simulations of small molecules" now out in @digital_rsc!
Great job by @joshhorton93, Simon Boothroyd, Pavan Behara & @davidlmobley! @ChemistryNCL @openforcefield #compchem #ukriflf
pubs.rsc.org/en/content/arti…
Christopher Rowley retweeted
Thank you @JWestermayr and @mms_boku for organizing very successful @cecamEvents ML workshop! #compchem. Hopefully our best practice and tutorial efforts will see a light soon! Please watch a preprint space
Christopher Rowley retweeted
First day of the #cecam workshop on #ML best practices and tutorials. Thanks all for the productive environment and great discussions. @olexandr @adrian_roitberg @mms_boku @RowleyGroup @cmueller_chemie @StevenLopez_neu @JoeMorrow3594 @ferchault
Christopher Rowley retweeted
CSC Vancouver: if you’d like to hear from @NSERC_CRSNG Discovery representatives, see how chemistry performs, or give feedback to NSERC, come to their in-person meeting Tuesday June 6 @ 12:30pm at the CSC (Rm 213). Open to everyone.
#CSC2023 @CIC_ChemInst cheminst.ca/conference/canad…
Christopher Rowley retweeted
I am SO EXCITED to start at @Carletonchem this summer! Looking forward to working with some excellent people! Very thankful to all my mentors and everyone who has contributed to our shared achievements. Watch this space for group announcements and some cool chemistry 💥🧪
Welcome to @KMMarczenko as the new Assistant Professor of Inorganic and Materials Chemistry at @CarletonChem!
