
Assistant Professor in Theoretical/Computational Chemistry at University of North Texas - @UNTChemistry - Developer of atomistic simulations methods
Denton, Texas
Joined November 2011
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I am organizing a Focus Session on "Advances in AI/ML-Driven Sampling for Atomistic Simulations" at the APS March 2024 Meeting in Minneapolis, March 3-8, 2024, which is open for contributed presentations. The deadline to submit abstracts is October 20th.
march.aps.org/attendees-pres…
Omar Valsson retweeted
The wait ⏰ is over!
Most structure prediction tools give you 1 answer. #RNA just doesn’t work that way - it's the ultimate shapeshifter. Today, we’re launching #RNAccess by Emergente Inc. with access for academic, nonprofit, and commercial researchers.
RNAccess is powered by #RNAnneal, our physics-grounded #AI engine for #RNA structure prediction. By combining physics-based simulation with Generative AI, RNAnneal captures the structural flexibility that makes RNA both incredibly challenging—and incredibly powerful. The workflow is simple:
🧬Submit an RNA sequence of up to 100 nucleotides (long RNAs coming soon).
⚡Receive a thermodynamically ranked ensemble of high-accuracy 3D structures.
🔍Explore results through intuitive, interactive visualizations in your browser.
🦠Example: A key functional region of SARS-CoV-2 #RNA pictured below was predicted + visualized accurately in #RNAccess (with no prior knowledge, just physics!)
We built #RNAccess to make serious RNA structure prediction more accurate, accessible, and useful for researchers working across all RNA work, from fundamental discovery to applied innovations. No local compute. No pipeline setup. No coding experience needed. Not even a GPU bill - we’ve got that covered 🙇
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📍Try RNAccess: emergente-sci.com
📍Contact: [email protected]
Come fold with us 💫
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It took a village to get this far.
Thank you to @NIH-NIGMS, @NSF -Chemistry-CTMC, TEDCO, University of Maryland Institute for Health Computing, Institute for Physical Science and Technology, Montgomery County Government, UMD Chemistry and Biochemistry, @UMDscience, @UMmedschool and many others for financial and other support.
Gratitude to leadership Bradley Maron, MD, Adam Porter, @VarshneyAmitabh, Mark T. Gladwin, MD, Martha Jurczak for their continued faith in our team at University of Maryland Institute for Health Computing and in Emergente Inc. - the first startup out of the IHC!
And finally, huge thanks to our awesome scientific advisers Robert Copeland, Jonathan Dinman and John (Jay) Schneekloth for their guidance.
Omar Valsson retweeted
Very happy to announce that our featured review on thermodynamics-informed learning of slow CVs has finally been published in Chemical Physics Reviews as part of the Special Collection on AI and Machine Learning in Chemical and Materials Science!
doi.org/10.1063/5.0245177
Omar Valsson retweeted
Our review on ML, CVs, and enhanced sampling has been accepted in Chem. Phys. Rev. Congratulations to @tugceegokdemir on her 1st first-author paper! arxiv.org/abs/2412.20868
Many thanks to Haochuan Chen, @lukeevanshandle, @LuigiBonati, and @OmarValsson for their great feedback!
Omar Valsson retweeted
Check out one of our Graduate Students Oriana, who works in Dr. Valsson's research group. Oriana is the co-organizer for the UNU-IAS 2024 International Youth Day Webinar, taking place this Friday, August 23. Scan the QR code to learn more!
We at the University of North Texas Chemistry (@UNTChemistry) have tenure-track/tenured faculty openings in three areas:
- Chemical Biology (Asst)
- Synthetic Organic Chemistry (Asst/Assoc)
- Chemistry Education Research (Asst)
Further information at
chemistry.unt.edu/open-posit…
The UNT Chemistry Department is searching for THREE tenure-track/tenured faculty colleagues to join us in Fall 2024! Synthetic Organic Chemistry (Asst/Assoc Prof), Chemical Biology (Asst), and Chemistry Education Research (Asst). Links to apply: chemistry.unt.edu/open-posit…
The topics considered include:
- AI/ML-based enhanced sampling methods for molecular dynamics and Monte Carlo simulations.
- AI/ML methods to identify and construct slow collective variables and reaction coordinates.
The Session is sponsored by the Topical Group on Data Science.
Abstracts for contributed presentations should be submitted via the APS March 2024 Submission Portal:
march.aps.org/attendees-pres…
To submit abstracts, select 23 Data Science (GDS) and sub-category 23.01.21, or 05 Chemical Physics (DCP) and sub-category 05.01.08
Omar Valsson retweeted
Huge congratulations to @UNTChemistry Assistant Professor @OmarValsson for receiving the 2023 DOE Early Career Award! chemistry.unt.edu/news/omar-…
I am thrilled to share that I am one of the DOE Early Career Award recipients for 2023! The award will fund my research group at @UNTChemistry for the next 5 years to work on advanced sampling methods for polymorphic transitions in molecular crystals.
science.osti.gov/early-caree…
Omar Valsson retweeted
Alpha-Helix (un)folding in aqueous urea results from a competition between preferential interaction, H-bond and dipole-dipole interactions. Now online: pubs.acs.org/doi/10.1021/acs… at @ACSMacroLett . Luis A. Baptista, Kurt Kremer & @mukherji_deb. @mpi_polymer
Omar Valsson retweeted
We’re hiring a #CER Assistant Professor @UNTChemistry! Anticipated state date Fall 2024, application review begins October 9, 2023. Please feel free to ask me questions. And spread the word. 😎🙌🏼
#ChemEd #DBER #FacultyChemJobs
University of North Texas (Denton, TX) is searching for an assistant professor of #CER #chemed (fall 2024) jobs.untsystem.edu/postings/… #facultychemjobs
Please apply to this workshop if you are interested to learn to use different enhanced sampling methods! I will be teaching about metadynamics
We's pleased to announce that applications are now being accepted for the iCoMSE virtual workshop on enhanced sampling techniques March 20-24, 2023. Please see the following webpage for the application link and additional information about the workshop! i-comse.org/workshops/
New preprint with @JakubRydzewski:
"Reweighted Manifold Learning of Collective Variables
from Enhanced Sampling Simulations"
arxiv.org/abs/2207.14554
In this work, we introduce a general reweighting framework for manifold learning methods to learn collective variables for atomistic systems using training data from biased enhanced sampling simulation (e.g., metadynamics)
And now out in the final form in J. Chem. Theory Comput. (@JCIM_JCTC)
pubs.acs.org/doi/10.1021/acs…
Omar Valsson retweeted
🚨POST-DOC OPENINGS at @GroupParrinello 🚨
We have two open positions for Post-Doctoral research in our group at @IITalk in Genova!
📄Details and online application: iit.taleo.net/careersection/…
⏳Deadline: 11th November 2022
📍Location: IIT-CHT, Genova, Italy
Omar Valsson retweeted
The UNT Chemistry Department is searching for two tenure-track Assistant Professors: One in Computational/Theoretical Chemistry and one in Chemistry Education Research. For more info and application links: chemistry.unt.edu/open-posit…
Come be our colleague at @UNTChemistry! We are looking to hire a Tenure Track Assistant Professor position in the broad area of Computational and Theoretical Chemistry.
Further information here:
jobs.untsystem.edu/postings/…
#CompChem #ChemJobs @Chemjobber
Omar Valsson retweeted
Come be my #CER colleague at @UNTChemistry! We’re hiring a Tenure Track Assistant Professor of Chemistry, specializing in Chemistry Education Research. Review of applications begins Nov 1. More details here ➡️ jobs.untsystem.edu/postings/…
#ChemEd #DBER #ChemJobs Please RT widely!



















