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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

Edgar Galicia-Andrés

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Open access Jul 2026

Unveiling the KRAS Relationship between Affinity and Dynamics: A Molecular Simulations Study

The thermodynamic reasons for the increased stability of the G12C mutant in the active, GTP-bound state are quantified and the use of Accelerated Enveloping Distribution Sampling (A-EDS) to efficiently screen a small set of fragments with the strongest binding affinity is explored.

Nadine Grundschober, Viktorija Dujmovic, C. Oostenbrink et al. · 0 citations
Open access Aug 2026

Buffer Region Embedding for Hybrid Machine-Learned/Molecular-Mechanical Simulations in Complex Environments

The buffer region embedding strategy (BuRNN) is extended for hybrid machine-learned interaction potentials/molecular mechanics (MLIP/MM) simulations in complex environments and is established as a practical approach to perform MLIP/MM simulations in biomolecular systems.

M. Caspary, Radek Crha, Edgar Galicia-Andrés et al. · 0 citations

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