Miranda-Quintana group
@groupquintana.bsky.social
RamO(N) Miranda Quintana
Theoretical and Computational chemistry
https://quintana.chem.ufl.edu/
#chemsky #compchemsky
Theoretical and Computational chemistry
https://quintana.chem.ufl.edu/
#chemsky #compchemsky
Clustering MD simulations instantaneously with #mdBIRCH: www.biorxiv.org/content/10.1...
mdBIRCH for Fast, Scalable, Online Clustering of Molecular Dynamics Trajectories
We present mdBIRCH, an online clustering method that adapts the BIRCH CF-tree to molecular dynamics (MD) data by using a merge test calibrated directly to RMSD. Each arriving frame is routed to the ne...
www.biorxiv.org
November 7, 2025 at 8:36 PM
Clustering MD simulations instantaneously with #mdBIRCH: www.biorxiv.org/content/10.1...
Finally out: the most time- and memory-efficient way to cluster ultra-large molecular libraries!
Preprint: lnkd.in/emkeU_NH
Code: lnkd.in/euHc5s7U
Preprint: lnkd.in/emkeU_NH
Code: lnkd.in/euHc5s7U
October 24, 2025 at 1:20 AM
Finally out: the most time- and memory-efficient way to cluster ultra-large molecular libraries!
Preprint: lnkd.in/emkeU_NH
Code: lnkd.in/euHc5s7U
Preprint: lnkd.in/emkeU_NH
Code: lnkd.in/euHc5s7U
October 19, 2025 at 1:10 PM
Productive Sunday
October 5, 2025 at 8:57 PM
Productive Sunday
We are looking for 2-3 prospective graduate students to join our group starting the Fall 2026 term. Main projects include method development for ML, MD, drug design, and QM.
Please, apply through: lnkd.in/gnM_wC_H
Please, apply through: lnkd.in/gnM_wC_H
LinkedIn
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lnkd.in
September 29, 2025 at 3:17 PM
We are looking for 2-3 prospective graduate students to join our group starting the Fall 2026 term. Main projects include method development for ML, MD, drug design, and QM.
Please, apply through: lnkd.in/gnM_wC_H
Please, apply through: lnkd.in/gnM_wC_H
Time and memory benchmark of BitBIRCH vs clustering in nvMolKit
Code: github.com/mqcomplab/bb...
Code: github.com/mqcomplab/bb...
September 25, 2025 at 11:44 PM
Time and memory benchmark of BitBIRCH vs clustering in nvMolKit
Code: github.com/mqcomplab/bb...
Code: github.com/mqcomplab/bb...
The fastest way to identify or completely avoid activity cliffs: github.com/mqcomplab/Bi...
GitHub - mqcomplab/BitBIRCH_AC
Contribute to mqcomplab/BitBIRCH_AC development by creating an account on GitHub.
github.com
September 17, 2025 at 2:57 PM
The fastest way to identify or completely avoid activity cliffs: github.com/mqcomplab/Bi...
Clustering hundreds of millions of molecules in a single workstation is now a possibility!
Check the new code: github.com/mqcomplab/bb...
Check the new code: github.com/mqcomplab/bb...
GitHub - mqcomplab/bblean
Contribute to mqcomplab/bblean development by creating an account on GitHub.
github.com
September 16, 2025 at 5:11 PM
Clustering hundreds of millions of molecules in a single workstation is now a possibility!
Check the new code: github.com/mqcomplab/bb...
Check the new code: github.com/mqcomplab/bb...
There are so many silly, obscure, Lord of the Rings references in my tenure talk that I might need to release a "behind the scenes/director's cut" going over them
September 2, 2025 at 1:55 AM
There are so many silly, obscure, Lord of the Rings references in my tenure talk that I might need to release a "behind the scenes/director's cut" going over them
Preparing the slides for the departmental "tenure talk"
August 21, 2025 at 12:21 AM
Preparing the slides for the departmental "tenure talk"
Reposted by Miranda-Quintana group
Come to the @mdanalysis.bsky.social User Group Meeting at Arizona State University in November. See www.mdanalysis.org/2025/07/15/u... for our keynote speakers and more updates.
Great opportunity for junior researchers to present their work and to network with the MDAnalysis community.
Great opportunity for junior researchers to present their work and to network with the MDAnalysis community.
July 16, 2025 at 1:13 AM
Come to the @mdanalysis.bsky.social User Group Meeting at Arizona State University in November. See www.mdanalysis.org/2025/07/15/u... for our keynote speakers and more updates.
Great opportunity for junior researchers to present their work and to network with the MDAnalysis community.
Great opportunity for junior researchers to present their work and to network with the MDAnalysis community.
Reposted by Miranda-Quintana group
The Klem Lab at LSU is hiring a postdoctoral researcher in computational biochemistry!
Application info: klem-research-group.github.io/join/
♻️ Please share with anyone who might be interested! #chemjobs #postdoc #compchem #biochemistry #enzymes
Application info: klem-research-group.github.io/join/
♻️ Please share with anyone who might be interested! #chemjobs #postdoc #compchem #biochemistry #enzymes
July 2, 2025 at 3:07 PM
The Klem Lab at LSU is hiring a postdoctoral researcher in computational biochemistry!
Application info: klem-research-group.github.io/join/
♻️ Please share with anyone who might be interested! #chemjobs #postdoc #compchem #biochemistry #enzymes
Application info: klem-research-group.github.io/join/
♻️ Please share with anyone who might be interested! #chemjobs #postdoc #compchem #biochemistry #enzymes
The time evolution of chemical space: pubs.acs.org/doi/full/10....
Growth vs Diversity: A Time-Evolution Analysis of the Chemical Space
It is well-known that the number of compounds (both synthesized and theoretical ones) is rapidly increasing. Hence, it would be obvious to affirm that the chemical space is expanding. However, is the ...
pubs.acs.org
June 14, 2025 at 12:54 AM
The time evolution of chemical space: pubs.acs.org/doi/full/10....
How to treat yourself after a tenure tour...
@adrianroitberg.bsky.social, @olexandr.bsky.social, wanna drop by? 🤣
@adrianroitberg.bsky.social, @olexandr.bsky.social, wanna drop by? 🤣
May 25, 2025 at 4:27 PM
How to treat yourself after a tenure tour...
@adrianroitberg.bsky.social, @olexandr.bsky.social, wanna drop by? 🤣
@adrianroitberg.bsky.social, @olexandr.bsky.social, wanna drop by? 🤣
Thanks to #pandaexpress for the support before submitting my tenure packet.
April 23, 2025 at 2:10 AM
Thanks to #pandaexpress for the support before submitting my tenure packet.
Gibbs, Onsager, and Kirkwood. Boltzmann's tombstone will forever be the best one, but Onsager's is pretty epic!
April 23, 2025 at 2:03 AM
Gibbs, Onsager, and Kirkwood. Boltzmann's tombstone will forever be the best one, but Onsager's is pretty epic!
A truly epic visit, great science talks, making new friends, and getting to eat some of the best ice cream ever thanks to @ltchong.bsky.social and @olexandr.bsky.social. Pittsburgh was absolutely legendary! Oh, and of course I went to pay my respects to Pople!
April 18, 2025 at 11:54 PM
A truly epic visit, great science talks, making new friends, and getting to eat some of the best ice cream ever thanks to @ltchong.bsky.social and @olexandr.bsky.social. Pittsburgh was absolutely legendary! Oh, and of course I went to pay my respects to Pople!
Two assistant professors in their tenure tours. The guy in white looks way more lively.
April 18, 2025 at 11:48 PM
Two assistant professors in their tenure tours. The guy in white looks way more lively.
Very happy to announce that we received an #NSFCAREER award that'll help us develop new ab initio methods to tackle complex electronic structure problems.
April 15, 2025 at 2:24 PM
Very happy to announce that we received an #NSFCAREER award that'll help us develop new ab initio methods to tackle complex electronic structure problems.
@lexinc.bsky.social with the stellar dissertation defense on unsupervised #ML techniques for #MD simulations 🎉
April 15, 2025 at 2:18 AM
@lexinc.bsky.social with the stellar dissertation defense on unsupervised #ML techniques for #MD simulations 🎉
You cannot walk into Mordor with #BitBIRCH, but you can cluster billions of molecules: github.com/mqcomplab/bi...
April 8, 2025 at 12:50 PM
You cannot walk into Mordor with #BitBIRCH, but you can cluster billions of molecules: github.com/mqcomplab/bi...
Little-known fact, the "B" in BIRCH stands for "B"owling
March 29, 2025 at 1:48 PM
Little-known fact, the "B" in BIRCH stands for "B"owling