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Article

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

Journal of chemical information and modeling - 27 Jul 2026

Grundschober Nadine, Dujmovic Viktorija, Oostenbrink Chris, Petrov Dražen, Jandova Zuzana, Bergner Andreas, Galicia-Andrés Edgar

Abstract excerpt

Kirsten rat sarcoma virus protein (KRAS) is one of the most important targets in current drug discovery. Its intrinsic properties, including a high structural flexibility and a shallow polar pocket, make KRAS extremely difficult to target. In fact, for a long time it was considered undruggable. A better understanding of its structure and dynamics will help to advance drug discovery efforts. KRAS is a GTPase,...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Source

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Identifiers

PMID: 42461753
DOI: 10.1021/acs.jcim.6c01239
PMCID: PMC13418165

Genes

KRAS

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 7 Sept 2026.

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