ChipotLab

Official X account of the Chris Chipot workgroup at Université de Lorraine (

[ChipotLab @ChipotLab]

No predefined reaction coordinate. No mechanistic guesswork. No massive sampling campaign. Gen-COMPAS reconstructs biomolecular transition pathways from endpoint structures alone. Protein folding, allostery, membrane transport. Now in Nature. @Nature @SpringerNature

[ChipotLab @ChipotLab]

Protein crystals are not passive observers. Using quantitative NMR and enhanced-sampling molecular dynamics we show that crystal packing profoundly reshapes protein conformational energy landscapes, slowing aromatic ring flips by nearly three orders of magnitude. @NatureChemistry

[ChipotLab @ChipotLab]

Enhanced-sampling methods in molecular dynamics can mislead in real biological contexts—cross-validation is essential as standard convergence checks often miss errors. Our recent study shows that method performance is not universal. Context matters more than ever. @NatureComms

[Nature Computational Science @NatComputSci]

📢Out now! Work from @ChipotLab and colleagues presents a method that learns from atomic motion without the need for handcrafted descriptors, allowing for accurate kinetics and atom-level insights. https://t.co/NxvQ9MSkdh

🔓https://t.co/gry4dgdjzz

[ChipotLab @ChipotLab]

Rare molecular events can often follow several competing pathways. Our new work introduces an iterative framework that can disentangle these pathways and identifies the dominant transition routes.

https://t.co/5diNjlo7lN

[ChipotLab @ChipotLab]

"From Static Pathways to Dynamic Mechanisms: A Committor-Based Data-Driven Approach to Chemical Reactions"
Check out our work using a committor‑based workflow coupled with a high‑level MLIP to reveal dynamic effects in chemical reactions.
https://t.co/9tJA20d9iy
@ACSPublications

[ChipotLab @ChipotLab]

GPU‑accelerated constant‑pH MD/MC is now available in NAMD!
https://t.co/qN2aF7aPtm
@ACSPublications

[ChipotLab @ChipotLab]

"One for All, All for One: A Unified Framework for Free-Energy Calculations"
Introducing Well-tempered metadynamics-xABF (WTM-xABF) for geometrical, alchemical & generalized‑ensemble sampling—faster, robust, minimal tuning.
https://t.co/uLsgzVo8GW
@ACSPublications

[ChipotLab @ChipotLab]

Did you ever want to try out enhanced sampling with ABF? Have a look at our newest tutorial to get started!
https://t.co/Pr3yanvJsU

@RaduTalmazan, Haohao Fu, Mengchen Zhou, Jérôme Hénin, James C. Gumbart and Christophe Chipot

[Nature Computational Science @NatComputSci]

Out now! Chrisophe Chipot and colleagues develop a neural-network approach for committor-consistent enhanced-sampling simulations of rare events.
https://t.co/pYMkeuV6IG
🔓https://t.co/lpYQeBvUJC

[Nature Computational Science @NatComputSci]

🚨Our July issue is now live and includes research on adverse drug reactions, multi-fidelity Bayesian optimization, rare event sampling, and much more!
https://t.co/myy3LVRjGO