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Zuzana Jandová

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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

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