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Article

Exploring conformation changes of Janus kinase 2 pseudokinase mediated by mutations through Gaussian accelerated molecular dynamics and principal component analysis.

Journal of biomolecular structure & dynamics - 1 Jan 2024

Bao Huayin, He Weikai, Chen Jianzhong

Abstract excerpt

The pseudokinase domain (JH2) of the protein tyrosine kinase (Janus kinase 2, JAK2) regulates the activity of a tyrosine kinase domain (JH1) in JAK2, which is further affected by mutations in the JH2. In this work, Gaussian accelerated molecular dynamics (GaMD) simulations followed by construction of free energy landscapes (FELs) and principal component analysis (PCA) were performed to study effect of two...

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Identifiers

PMID: 37740650
DOI: 10.1080/07391102.2023.2260486

Genes

JAK2

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