Research data supporting: "Conformational Dynamics and Membrane Insertion Mechanism of B4GALNT1 in Ganglioside Synthesis"
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Description
Coarse grain MD simulation data for membrane interactions of the B4GALNT1 full-length and lumenal domain as well as lumenal domains of additional ganglioside synthases. Also included is all-atom MD data for the B4GALNT1 lumenal domain interacting with the lipid GM3 in the membrane.
Coarse-grain simulations for membrane association analysis were prepared using the MemProtMD-Association component of the MemProtMD pipeline, generating 25 repeats with different protein starting orientations. 5 μs production simulations were performed with a preformed 1% GM3, 99% PC membrane assembled with INSANE 3.0. Coarse-grained models were generated using the Martini v3.0.0 force field.
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MemProtMD; INSANE 3.0; Martini v3.0.0 force field; PyLipID; CG2AT, GROMACS.
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Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
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Wellcome Trust (219447/Z/19/Z)