Tuckerman Group
@GroupTuckerman
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We perform research in theoretical chemistry, specifically classical and quantum statistical mechanics and machine learning methods applied to condensed phases.
Joined April 2019
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:
tandfonline.com
An approach is introduced to reduce the computational cost associated with performing path integral simulations. This work is an extension of the ring-polymer contraction (RPC) approach of Markland...
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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:
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In 2023, we published this article on our ufedmm branch of openMM implementing enhanced sampling techniques: . We are now organizing a tutorial for late August on how to use these tools. If you're interested, please apply here:
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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.
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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
Podcast Episode · Physics World Weekly Podcast · 05/08/2025 · 36m
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Our paper combining d-AFED/TAMD with REST2 is now out. Thus, we have an approach to handle both energetic and entropic barriers in complex systems.
pubs.acs.org
Collective variable (CV) and generalized ensemble-based enhanced sampling methods are widely used for accelerating barrier-crossing events and enhancing conformational sampling in molecular dynamics...
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Congratulations to Giulia Galli on winning the 2025 Berni Alder Prize!
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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
Accurate modeling of the dynamic structures of ribonucleic acid (RNA) molecules is essential for understanding their biological roles. However, such modeling re
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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:
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Glad to see that this symposium honoring John Perdew is happening at Temple University.
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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.
pubs.aip.org
A force field as accurate as quantum mechanics (QMs) and as fast as molecular mechanics (MMs), with which one can simulate a biomolecular system efficiently eno
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Preparing to attend the RARE meeting in Khajuraho, India next week:
sites.google.com
RARE meetings are a series of International symposiums organized to discuss recent advances in the field of rare event sampling of molecular systems. RARE2025 is the fourth in the series, with very...
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I just began reading David Limmer's new book on Statistical Mechanics and Stochastic Thermodynamics. Truly excellent book with very clear explanations of the concepts. I highly recommend it!
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Dear X-followers: Please join me on bluesky under the handle @GroupTuckerman (@grouptuckerman.blsky.social).
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Our paper reporting a combined theoretical/experimental study of a new class of deep eutectic solvents is out in JPCB. We still need to name these liquids following the pattern introduced by Abbott. Any suggestions?
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The Simons Center for Computational Physical Chemistry (SCCPC) at NYU is announcing another round of independent postdoctoral fellowship applications due March 1, 2025. For more information see:
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RT @nyuchemistry: Join us for the 2024 Ned Seeman Memorial Mini-Symposium on December 9, 2024 .
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After years of effort, our paper on rapid prediction of molecular crystal structures using topological and simple physical descriptors is available at Nature Comm. Praise goes to N. Galanakis, a truly excellent postdoc:.
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Our paper in JCTC on constant-pH simulations via enhanced sampling with Abbvie collaborators is now available open access. Any and all feedback welcome.
pubs.acs.org
Dynamic or structurally induced ionization is a critical aspect of many physical, chemical, and biological processes. Molecular dynamics (MD) based simulation approaches, specifically constant pH MD...
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