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Sponsored AI Networking Cookbook: Practical recipes for AI-assisted network automation and development AI Networking Cookbook: Practical recipes for AI-assisted network automation and development

Author

Shu-Yu Chen

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Open access Oct 2026

Designing Cooperative Molecular Glues for FKBP12-MAPRE1 with Enhanced-Sampling Molecular Dynamics Simulations

Molecular glues (MGs) offer a unique modality for inducing protein–protein interactions (PPIs), yet their rational design is often hindered by the limitations of static structural data. Here, we present a computational pipeline for the design of cooperative MGs for the FKBP12-MAPRE1 system using replica exchange with...

Shu-Yu Chen, Riccardo Solazzo, Marianne Fouché et al. · 0 citations
Open access Jul 2026

Smoother Alchemical Transformations via Enveloping Distribution Sampling for Free-Energy Estimation

EDS consistently yields more accurate and statistically robust free-energy estimates compared to the conventional EI scheme for the model system calculations, while a clear advantage is observed for AHFE in the NEQ regime, where less dissipative transitions lead to more reliable free-energy estimates.

Shu-Yu Chen, Enrico Ruijsenaars, P. Hünenberger et al. · 0 citations

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