Computational protocol: Clinically relevant mutations in the ABCG2 transporter uncovered by genetic analysis linked to erythrocyte membrane protein expression

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Protocol publication

[…] the ABCG2 NBD (residues 31–304) structure was dissected from our ABCG5/ABCG8 homology model. Details and validity are described in the Supplementary material. The NBD with the M71V mutation was generated using VMD. [...] Three 100 ns long MD simulations were performed with the wild type and mutant NBDs using GROMACS with CHARMM36m force field,. For simulation details see the Supplementary materials. Analysis was performed by employing GROMACS tools, VMD Network Wizard Plugin, and the MDAnalysis Python package. […]

Pipeline specifications

Software tools VMD, GROMACS, CHARMM36m, MDAnalysis
Application Protein structure analysis
Organisms Homo sapiens
Diseases Gout, Neoplasms
Chemicals Uric Acid