Author

Christophe J. Chipot

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#protein folding Open access Oct 2026

A self-adaptive tube restraint for free-energy calculations along path collective variables

Path collective variables (PCVs) reduce a high-dimensional transition to a progress coordinate, s, and an orthogonal distance, z. Computing the free energy along s often requires restraining z, so that sampling embraces a tube centered on the reference path. However, a conventional fixed half-harmonic wall demands an a...

Christophe J. Chipot, Radu Talmazan, Chenyu Tang et al. · AIP Publishing · 0 citations

#protein folding Open access Oct 2026

A self-adaptive tube restraint for free-energy calculations along path collective variables

Path collective variables reduce a high-dimensional transition to a progress coordinate, s, and an orthogonal distance, z. Computing the free energy along s often requires restraining z, so that sampling embraces a tube centered on the reference path. However, a conventional fixed half-harmonic wall demands an a priori...

Radu A. Talmazan, Cheng Giuseppe Chen, Chenyu Tang et al. · The Journal of Chemical Phys... · 0 citations

#protein folding Open access Sep 2026

Breaking timescales with generative sampling of conformational transitions

Gen-COMPAS is introduced, a generative committor-guided path-sampling framework that reconstructs rare biomolecular transition pathways and reveals the underlying thermodynamics and kinetics without using predefined collective variables or brute-force sampling, at an acceptable computational cost.

Chen-Yu Tang, M. P. Pandey, Cheng Giuseppe Chen et al. · Nature · 4 citations