The deadline to nominate someone for the Michele Parrinello award is coming up. Learn more here: brnw.ch/21wXioZ

Our paper on our molecular crystal toolkit and what it can do is now online! pubs.acs.org/doi/10.1021/...

Our new paper on proton and proton-electron transport in structured organic electrolytes just appeared in PNAS. Fantastic collaboration between theory and experiment in our EFRC with simulations driven by ML: www.pnas.org/doi/10.1073/...

At the ribbon cutting ceremony for the new Torch HPC platform at NYU: 38k CPUs, 504 GPUs, and efficient.

The "authors club" at the Varenna@40 meeting in Rome last week.

We were pleased to contribute to the special issue celebrating the 70th birthday of my colleague Zlatko Bacic. Our contribution focuses on generalizing ring-polymer contraction to open chains and staging transformations: www.tandfonline.com/doi/full/10....

Our new paper in Comms Chem paper explores how small modifications in drug molecules affect properties that influence their efficacy and the role molecular simulation can play in elucidating these effects: rdcu.be/eznSi

Sun ejecting Plasma, as captured by the Parker Solar Probe. -Credits: NASA

In 2023, we published this article on our ufedmm branch of openMM implementing enhanced sampling techniques: onlinelibrary.wiley.com/doi/full/10.... . We are now organizing a tutorial for late August on how to use these tools. If you're interested, please apply here: forms.gle/NyUUJYJVbWu6...

It's always a pleasure to be back at NYU Shanghai and to see great colleagues and friends again. This summer was a school we taught on AI for molecular science, which was attended by undergraduates and graduate students alike. Thanks to all for organizing and participating!

Nadya Mason, dean of the Pritzker School of Engineering at U. Chicago gave a terrific interview with Physics World Weekly on research at the PME. The podcast also has an interview with Jeffrey Spangenberger at ANL on battery recycling. Great listening: podcasts.apple.com/us/podcast/m...

Our paper combining d-AFED/TAMD with REST2 is now out. This gives us a way to handle both energetic and entropic barriers on the energy landscapes of complex systems. pubs.acs.org/doi/10.1021/...

Congratulations to Giulia Galli on winning the 2025 Berni Alder Prize from CECAM!

Our paper on the use of enhanced sampling to compare different RNA force fields, including HB-CUFIX, is now available. Kudos to Akshaya on the great work. pubs.aip.org/aip/jcp/arti...

For any who are interested in working on machine-learning driven simulations of battery electrolyes using path-integral techniques, I am opening a new postdoctoral position in my group. The Interfolio application site is here: apply.interfolio.com/167480

Very glad to see this symposium being held in honor of John Perdew at Temple University in Phila.

Our paper in Applied Physics Reviews on ML versus MM force fields is now out. Kudos to Yuanqing for spearheading the effort to produce this. The link is here: pubs.aip.org/aip/apr/arti...

For anyone interested in an AI hackathon related to the prediction of the spatial distribution of biological cell types in a tissue slice using routine H&E slides. www.elucidata.io/elhackathon-...

Preparing to attend and speak at the RARE meeting in Khajuraho next week. sites.google.com/view/rare202...

As a first post, I just began reading David Limmer's new book on Statistical Mechanics and Stochastic Thermodynamics. I highly recommend it. His explanations are incredibly clear without being overly detailed.