Dataset for molecular simulations of human IRE1 tetramer models.

Funding sources: MSCA-ITN 675448 (Trainers); MSCA-RISE 734749 (Inspired); Swedish research council (grant 2019-3684); Hasselblad Foundation; Swedish foundation for strategic research (grant ITM17-0431), and Elisabeth and Alfred Ahlqvist Stiftung. The Swedish national infrastructure for computing is gratefully acknowledged for generous allocations of computing time at Swedish supercomputing centers C3SE and PDC.

Dataset from SymmDock protein-protein docking of different conformers of IRE1 tetramers (dimer of back-to-back dimers); input files scripts and trajectories from subsequent MD simulations using Gromacs. Videos showing PC1 and PC2 of tetramers yIRE14 (S1, S2), hIRE14(R) (S3, S4), hIRE14(L) (S5,S6) and hIRE14(S) (S7,S8), in avi format.

Related Organizations

University of Gothenburg
Sweden

Keywords

Molecular dynamics simulations, ER stress signalling, IRE1 tetramer, Protein-protein docking

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