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Pathways and mechanism of MRTX1133 binding to KRAS G12D elucidated by molecular dynamics simulations and Markov state models

Gao Tu, Yaguo Gong, Xiaojun Yao, Qing Liu, Weiwei Xue, Rong Zhang

2024International Journal of Biological Macromolecules22 citationsDOI

Topics & Concepts

KRASCancer researchMolecular dynamicsComputational biologyMechanism (biology)ChemistryCancerMutationBiologyGeneticsBiochemistryComputational chemistryPhysicsGeneQuantum mechanicsEnzyme Structure and FunctionProtein Structure and DynamicsComputational Drug Discovery Methods
Pathways and mechanism of MRTX1133 binding to KRAS G12D elucidated by molecular dynamics simulations and Markov state models | Litcius