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Author

Kurt Kremer

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#protein folding Open access Oct 2026

Multi-Chain Hamiltonian Replica Exchange Framework for Probing Transient Helices and Order-Disorder Transitions in Proteins

Simulations have emerged as a pillar in biophysics to understand behavior at the molecular scale, in particular for proteins such as intrinsically disordered proteins. These often show transient folding with long-lived states that are challenging to efficiently sample using conventional simulations. Here, we show that...

T. Bhandari, Kurt Kremer, Martin Girard · 0 citations
Open access Jul 2026

Identification of the glass transition temperature Tg via selective dynamical slowing in bulk polymer melts using unsupervised machine learning.

Determining the glass transition temperature Tg in materials science in general and for amorphous polymer systems in particular is a delicate matter due to the uncertainty in the definition of Tg and the complexity of the glass transition phenomenon itself. Machine learning (ML) provides powerful approaches for analyzi...

Atreyee Banerjee, Hsiao-Ping Hsu, Scott T. Milner et al. · 0 citations

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