NSF Center for Computer Assisted Synthesis (C-CAS)

Flyer Advertising C-CAS Semi Annual Meeting Series 2025 Week 5: Data Chemist Network Presentations October 13, 2025 12:00 - 1:00 PM Virtual on Zoom Speaker 1: Santiago Toledo, Associate Professor, American University Title: Using synthetic bioinspired metal complexes to understand the role of metals in disease and their applications as relevant first-row transition metal catalysts Speaker 2: Carl Saint-Louis, Assistant Professor, Kennesaw State University Title: Designing Visible-Light Absorbing, Pro-Fluorescent o-Nitrobenzyl Photocages for Hydroxamic Acid Synthesis Speaker 3: Malkanthi Karunananda, Assistant Professor, Saint Louis University Title: Multimetallic Photosensitizers with Metal-Metal Interactions

Join us for the final week of the C-CAS Semiannual Meeting Series!

RSVP here: forms.gle/hMkUk69TQ3Ri...

(If you already RSVPed and have received the zoom link for previous meetings, you do not need to register again)

#NSF #C-CAS #chemistry #chemsky #datachemistry #computerscience

Gabby standing in front of a sunset on a beach. Text reads "Gabby worked in the Toledo lab at American University this summer"

#SURFSnapshot 23: Gabby Williams, student from CSU Fullerton, worked in the Toledo lab with summer at American University.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch

What’s new at NSF CMCC this September?

📑 A new publication in 𝐶ℎ𝑒𝑚𝑖𝑐𝑎𝑙 𝑆𝑐𝑖𝑒𝑛𝑐𝑒 (The Royal Society of Chemistry)

🎉 Dr. Speight co-organized the 2025 ACS Symposium 𝐵𝑙𝑎𝑐𝑘 𝐶ℎ𝑒𝑚𝑖𝑠𝑡𝑠 𝐵𝑟𝑒𝑎𝑘𝑖𝑛𝑔 𝑆𝑐𝑖𝑒𝑛𝑡𝑖𝑓𝑖𝑐 𝐵𝑎𝑟𝑟𝑖𝑒𝑟𝑠

… and more! Catch up on the latest CMCC highlights below 👇

#Mechanochemistry

Flyer Advertising C-CAS Semi Annual Meeting Series 2025 Week 4: C-CAS Industry Partners October 6, 2025 12:00 - 1:00 PM Virtual on Zoom Week 5 will feature additional talks from our Data Chemists Network. Stay tuned for more details! Flyer includes QR code with the caption "register now to receive the zoom link" Speaker 1: Richard Walroth, Principle AI Scientist Genentech Title: Optimization of Catalytic Transformations using Bayesian Optimization in Sparse Data Regimes Speaker 2: Kristine Golden, Senior Scientist, Bristol Myers Squibb Title: Enabling AI and Dataset Production across the Chemistry Enterprise at BMS

Join us for Week 4 of the C-CAS Semiannual Meeting Series!

RSVP here: forms.gle/Nb3EucY2sJyx...

(If you already RSVPed and have received the zoom link for previous meetings, you do not need to register again)

#NSF #C-CAS #chemistry #chemsky #datachemistry #computerscience

Photo of Angel standing behind a lectern with the words "Carnegie Mellon University" on the front. Text reads "Angel spent his summer in the Doyle lab at UCLA.

#SURFSnapshot 22: Angel Troncoso, a student from CSU Fullerton, introducing himself at our in-person meeting at Carnegie Mellon University!

Angel worked in the Doyle lab at UCLA this summer.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky

Group of 30 people standing in front of McCourtney Hall

Group of 30 people on staircase

Dr. Xiangliang Zhang presenting to conference participants.

Dr. Paul Zimmerman presenting to conference participants.

This past week, C-CAS PIs Olaf Wiest and Xiangliang Zhang, along with fellow faculty member Brett Savoie, hosted a Data Chemistry Bootcamp at the University of Notre Dame.

Thank you to all of the participants and speakers!

#ccas #chemistry #chemsky #computerscience #datachemistry #nsf #nsfcci

Headshot of Safia. Text reads "Safia worked in the Burks lab at American University this summer"

#SURFSnapshot 21: Safia Sharif, a student at @americanuniversity.bsky.social ity spent her summer working in the lab of Dr. Raychelle Burks!

@drrubidium.bsky.social

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky

Image of River in front of a sunset. Text reads "River worked in the Wang lab at UCLA this summer"

#SURFSnapshot 20: River Schmidt-Eder, a student at @carleton.edu spent his summer working in the Wang group at UCLA.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky

Flyer Advertising C-CAS Semi Annual Meeting Series 2025 Week 3: C-CAS Industry Partners September 29, 2025 12:00 - 1:00 PM Virtual on Zoom Weeks 4 - 5 will feature additional talks from our industry partners and Data Chemists Network. Stay tuned for more details! Flyer includes QR code with the caption "register now to receive the zoom link" Speaker 1: Jack Bikker, Technical Fellow, International Flavors & Fragrances Title: Sniffing out smarter synthesis: Opportunities to innovate in scent molecule space Speaker 2: Xiao Li, Principal Scientist, Sanofi Title: Accelerating Drug Development Through Laboratory Automation and AI

Join us for Week 3 of the C-CAS Semiannual Meeting Series!

Register here: forms.gle/L545Jc8Kj7jC...

Note: if you already registered for Week 1 - 2, you do not need to register again.

#NSF #C-CAS #chemistry #chemsky #datachemistry #computerscience

Photo of Jaiman in behind a podium with the words "Carnegie Mellon University." Text in the image reads "Jaiman spent his summer in the Chawla lab at the University of Notre Dame"

#SURFSnapshot 19: Jaiman Sandhu, a student from CSU Fullerton, introducing himself at our in-person meeting at Carnegie Mellon University!

Jaiman worked in the Chawla lab at @notredame.bsky.social this summer.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky

Alexis standing behind a podium reading "Carnegie Mellon University". Text reads "Alexis spent her summer in the Paton lab at Colorado State University"

#SURFSnapshot 18: Alexis Saeteurn, a student from CSU Fullerton, introducing herself at our in-person meeting at Carnegie Mellon University!

Alexis worked in the lab of @bobbypaton.bsky.social this summer

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky

#SURFSnapshot 17: Edwin Rosales Rodriguez, a student at @utknoxville.bsky.social spent his summer working in the Darko lab!

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch

Flyer advertising C-CAS semi-annual meeting series. Week 2: Featured C-CAS Projects Date: September 22, 2025 Time: 12PM - 1PM Location: Virtual on zoom Added description: Weeks 3 - 5 will feature talks from our industry partners and Data Chemists Network. Stay tuned for more details! QR code is present. It is the same link in the text of the post. Right side of the flyer includes headshots of the presenters and information about their talks. This information is copied below: Presenter Name, Role, Affiliation C-CAS PI Group Title of Presentation Simone Gallarati, Postdoctoral Researcher, UCLA Doyle & Sigman Groups Low-Cost Mechanism-Informed Features Enable Transferable Enantioselectivity Predictions from Sparse Data Kehan Guo, Graduate Student, University of Notre Dame Zhang Group TBD Adrian Chen, Graduate Student, UCLA Wang Group PES-aware Transition State Generation through GNN-Driven Dynamic Interpolation of Reactant and Product Graham Haug, Postdoctoral Researcher, Colorado State University Paton Group Heteroaromatic Aryne Chemistry: Data Science and Computational Studies Suh Hyun Kang, Graduate Student, UC Berkeley Sarpong Group Pd-catalyzed Cascade Reaction for Product Scaffold diversification in Terpenoid Natural Product Synthesis

Thank you to everyone who joined us on Monday! We're excited to share the lineup for week 2.

Link to register: forms.gle/SdMQz7Ure3k5...

#NSF #C-CAS #chemistry #chemsky #datachemistry #computerscience

Chemical and ribosomal synthesis of atropisomeric and macrocyclic peptides with embedded quinolines - Nature Chemistry Expanding the complexity of genetically encoded peptides is a long-standing challenge at the intersection of chemistry and biology. Now it has been shown that linear peptides with a reactive N-termina...

✨ New paper in Nature Chemistry: Chemical and ribosomal synthesis of atropisomeric and macrocyclic peptides with embedded quinolines
www.nature.com/articles/s41...

Congrats to Isaac, Taylor, Diondra, Cameron, Tamir, Alanna, Scott, and collaborators!

#NSFfunded

Mila (right) with her mentor Dr. Dalia Biswas (left). Text reads "Mila worked in the Biswas lab at Whitman College this summer"

#SURFSnapshot 16: Mila Sacarelos, a student at @whitmancollege.bsky.social with her mentor Dr. Dalia Biswas.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky

Quentin standing in front of his research poster. Text reads "Quentin spent his summer in the Navarro lab at Occidental College"

#SURFSnapshot 15: Quentin Rappa, a student in the Navarro lab at Occidental College, presenting the result of his summer research.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch

Flyer advertising C-CAS semi-annual meeting series. Week 1: Featured C-CAS Projects Date: September 15, 2025 Time: 12PM - 1PM Location: Virtual on zoom Added description: Weeks 2 - 5 will feature additional C-CAS projects, as well as talks from our industry partners and Data Chemists Network. Stay tuned for more details! QR code is present. It is the same link in the text of the post. Right side of the flyer includes headshots of the presenters and information about their talks. This information is copied below: Welcome: Olaf Wiest Anna Moeckel (Toste group, UC Berkeley): Reprogramming acid organocatalysts for stereoselective radical reactions Anjali Gurajapu (Reisman group, Caltech): Designing Target-Specific Datasets for Regioselectivity Predictions on Complex Substrates Graham Haug (Paton group, Colorado State University): Heteroaromatic Aryne Chemistry: Data Science and Computational Studies Luca McDermott (Sarpong group, UC Berkeley): Assessment of Skeletal Edit Impact Using Cheminformatics

The Week 1 Lineup is here!

Register now to attend the C-CAS semiannual meeting series to check out these fantastic talks (and so many more)!

Link to register: forms.gle/cfBFmf7h2Cs1...

#NSF #C-CAS #chemistry #chemsky #datachemistry #computerscience

Photo of Ruchira in front of a blank backdrop. Photo reads "Ruchira worked in the Reisman lab at Caltech this summer"

#SURFSnapshot 14: Ruchira Hariharan, a student from Cornell University, worked in the lab of Dr. Sarah Reisman at Caltech this summer.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky

C-CAS DARE Fellows Announced for 2025-2026 Congratulations to Luca McDermott Catena (Postdoctoral Researcher, Sarpong Group) and Omar Santiago-Reyes (Graduate Student, CalTech) on being named as ...

Congratulations to Luca McDermott Catena (postdoctoral researcher in the @sarponggroup.bsky.social) and Omar Santiago Reyes (graduate student in the Reisman lab) on being named C-CAS DARE Fellows for 2025-2026!

ccas.nd.edu/news-events/...

Alejandro standing behind a podium reading "Carnegie Mellon University". Text reads "Alejandro worked in the Gomes lab at Carnegie Mellon University this summer"

#SURFSnapshot 13: Alejandro Orozco, a student from FSU, introducing himself at our in-person meeting at Carnegie Mellon University!

Alejandro worked in the lab of @gabegomes.bsky.social this summer.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch#chemsky

Nabil standing in front of the fume hood giving a peace sign with a gloved hand. Text reads "Nabil spent the summer in the Toste lab at UC Berkeley"

#SURFSnapshot 12: Nabil Mouhajir, a student from George Mason University, working in the fume hood.

Nabil worked in the Toste lab at UC Berkeley this summer!

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #chemsky

Maddy standing in front of her research poster. Text reads "Madeline worked in the Toledo lab at American University this summer."

#SURFSnapshot 11: Maddy McDannell, a student in the Toledo lab at @americanuniversity, presenting the result of her summer research at #ACSFall2025

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #ACSfall2025 #chemsky

Classroom packed — the Givadan-Karrer Lectures by Sarah Reisman have begun!

If you missed the first class, you can still join us on Fri 3.9., Mon 8.9. or Tue 9.9. for the next three classes, or on Wed 10.9. for the award lecture. Come experience organic synthesis at its finest!

@chem.uzh.ch

Jaishnoor (center) standing with two other women at the Notre Dame REU welcome event. Text reads "Jaishnoor spent the summer in the Zhang lab at the University of Notre Dame"

#SURFSnapshot 10: Jaishnoor Kaur, a student at CSU East Bay, attending the welcome event for Notre Dame REU students.

Jaishnoor worked in the lab of Dr. Xiangliang Zhang this summer!

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #ACSfall2025

Dr. Olexandr Isayev (left) standing next to Osewuike Igue (right). Text reads "Osewuike spent the summer in the Isayev lab at Carnegie Mellon University"

#SURFSnapshot 9: Osewuike Igue, a student from Fisk University, with his mentor @olexandr.bsky.social during the 9th Semi-Annual C-CAS meeting.

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #ACSfall2025 #chemsky

Flyer advertising C-CAS semi-annual meeting series. C-CAS appears on the top of the image with the words "NSF Center for Computer Assisted Synthesis"Below the logo are the words "Semi-annual meeting" in boldThe bottom half of the flyer reads "Join us Mondays at 12PM ET for presentations by C-CAS and DCN researchers and well as from our industrial partners. Starting September 15, 2025, Virtually on Zoom."

The 10th Semi-Annual C-CAS meeting series is fast approaching. Come join us to learn about the exciting work being done at C-CAS and from our industrial partner!

See the registration form for more details: forms.gle/yv6F4E2s4H8J...

#chemsky #nsf #ccas #datachemistry #computerscience

Emiyl standing in front of her summer research poster. Text reads "Emily worked in the Isaacs lab at the College of the Holy Cross this summer"

#SURFSnapshot 8: Emily Hortillo, a student at the College of the Holy Cross, presenting her summer research at the Elevating Student Voice Symposium.

@drdre4000.bsky.social

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch

Sophia standing in front of her research poster. Text reads "Sophia sent her summer in the Toledo lab at American University"

#SURFSnapshot 7: Sophia Gallard, a student in the Toledo lab at American University presenting her poster at the national ACS meeting!

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch #ACSfall2025

#SURFSnapshot 6: Ella Fletcher, a student at the College of the Holy Cross, working in the lab of @drdre4000.bsky.social!

#chemistry #computerscience #ccas #nsf #summerresearch #undergraduateresearch

What’s new at the NSF CMCC this August?

📑 Two new publications in the Journal of the American Chemical Society
🎉 Rodney Amankwah, from the Speight group at William & Mary, received a NOBCChE travel award

… and much more! Catch up on the latest CMCC highlights below. 👇

#Mechanochemistry #STEM