Fantastic news! Prof. Teresa Head Gordon, a MolSSI Board of Directors member, has been awarded a prestigious Alexander von Humboldt FND Research Award--one of the highest honors for researchers living/working outside Germany. Congratulations Teresa Head-Gordon Lab! 🥂
chemistry.berkeley.edu/news/professor…

Congrats arup mondal for graduating with a PhD from UF chem, first in the group! Sad to miss it, but what a treat to be hooded by Adrian Roitberg !

Looking how to select better representatives from your clusters? Take a look at Lexin Chen's PRIME repo: github.com/mqcomplab/PRIME
Now with updated functionality and tutorials!
Great collaboration with arup mondal and Alberto Perez UF Chemistry

Use a Python Package to Access the RCSB PDB Search API
Perform Advanced Search queries through a Pythonic interface
rcsb.org/news/feature/6…

Join Ute Galm and me in Boston at the SIMB session on #Enzymology in Natural Product #Biosynthesis . Register today for #SIMBAM2024 for early registration prices! And submit your abstracts soon!

Un nuevo artículo de mi grupo de Biofisica Computational que sale con NULO apoyo del DCB-CENUR-Litoral Norte-UdelaR y del CENUR. En casi 5 años mi grupo recibió 0 $ en gastos, 0 $ en inversión y 0 $ en horas docentes. Lo pueden leer aqui: link.springer.com/epdf/10.1007/s…

We are looking for a talented and motivated postdoc to work in a collaboration between Frank Noe and my group at Freie Universität Berlin on the development of machine-learned coarse-grained protein models. Please email [email protected] if interested.

Google DeepMind unveils #GEMS : a new method for high-fidelity molecular simulations! 🧬💻
This #AI approach tackles limitations of current methods, enabling faster & more accurate studies of complex biomolecules.

Quick Read: cbirt.net/gems-deepminds…

#Bioinformatics #sciencenews

Today I presented our work using meld and REMD to an audience with Sugita and Okamoto 先生. Who would have thought some 20 years ago when I was starting my PhD and reading their paper on REMD! #compchem

Absolutely buzzing about the upcoming Lindau Nobel Laureate Meeting! Immensely thankful to Texas A&M University & Amgen for their generous award support! A huge shoutout to
Miranda Quintana Group and Dr. Bartlett for backing me up!
UF Chemistry National Academy of Sciences Lindau Nobel Laureate Meetings #LINO24

An interesting coarse-grained methodology by Sugita and co-workers to simulate phase separation..

nature.com/articles/s4146…

ScaleFold: Reducing AlphaFold Initial Training Time to 10 Hours arxiv.org/abs/2404.11068

how do you get to @Riken? #Element ary! Follow the #chemist 's yellow brick road! UF Chemistry

New preprint: information bottleneck approach for end-to-end Markov State Model construction! SOTA performance with minimal hyperparameter tuning for different systems. Work led by Dedi Wang Yunrui Qiu Eric Beyerle.Our first colab with Xuhui Huang !

arxiv.org/abs/2404.02856

'A Hitchhiker's Guide to Geometric GNNs for 3D Atomic Systems' arxiv.org/abs/2312.07511

Tomorrow in the reading group with Chaitanya K. Joshi Simon Mathis and Alexandre Duval 🤗

Join us at 11am EDT / 5pm CEST on zoom: portal.valencelabs.com/logg

The Sagrada Família in Barcelona, started 142 years ago and still not quite finished, is one of the world's most beloved buildings.

And that makes sense, because it's totally unique, right? Not exactly.

This is the story of how you create an iconic building...

Thrilled to share that our study on the prediction of conformational ensembles and relative state populations w/ modified AlphaFold is out in Nature Communications!

The study has changed considerably since its debut as a pre-print, so go check it out!

nature.com/articles/s4146…

Check out our latest perspective on fold switching in Current Opinion/Research in Structural Biology. Great collaboration with Cesar Ramirez-Sarmiento @cesarramirez.bsky.social and Irina Artsimovitch:

sciencedirect.com/science/articl…

Los/Las invitamos a participar de este encuentro de simuladores de biomoléculas de la región, que realizaremos en Exactas-UBA en agosto. La inscripción ya está abierta. Más info: conesul2024.lat/home