Author

Shubin Liu

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#protein folding Open access Oct 2026

Foldability Is an Intrinsic Property of Protein Sequences: A Lattice Model Study with Information-Theoretic Approach and Unsupervised Machine Learning

Protein structure prediction has been largely solved, but why a given sequence is foldable has not. We address this question for 27-, 48- and 64-residue lattice heteropolymers with statistical thermodynamics, the informationtheoretic approach (ITA) and a variational autoencoder (VAE). Native populations, folding probab...

Shubin Liu · ChemRxiv · 0 citations

#protein folding Open access Oct 2026

Folding and Function as Two Sides of One Coin: Statistical Mechanics, Information Theory, and Deep Learning of Binding, Catalysis, and Allostery in an Exactly Enumerable Lattice Protein

Folding and function depend on the same conformational ensemble, but they need not favor the same population distribution. We examine this relationship in a 27-residue lattice protein with 103,346 exactly enumerated compact conformations, combining statistical mechanics, information-theoretic analysis, and variational...

Shubin Liu · ChemRxiv · 0 citations

#protein folding Open access Sep 2026

Enantioselective Chemical Probe for Chikungunya nsP2 Helicase with Antialphaviral Activity

Chikungunya virus (CHIKV) replication relies on the multifunctional nsP2 protein, making it an attractive target for antiviral drug discovery. Here, we report the resolution of oxaspiropiperidine 1, a first-in-class inhibitor of the CHIKV nsP2 RNA helicase (nsP2hel), into its constitutive enantiomers and characterizati...

Mark T. Heise, Shubin Liu, Levon Halabelian et al. · UNC Libraries · 0 citations