KRAS4b simulation data

Data for Membrane Interactions of the G-domain and the HVR of KRAS4b Defines Its Unique Diffusion Behavior

For each individual simulation, a topology file (.gro), a PDB file (.pdb) and a sample trajectory of 1us are provided.

All data files (tar format, 2.2 GB): kras4b.tar

 

KRAS4b HVR (wildtype) simulation 80% POPC, 20% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b HVR3A mutant simulation 80% POPC, 20% POPS 

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b HVR5A mutant simulation 80% POPC, 20% POPS 

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b HVR5Ea mutant simulation 80% POPC, 20% POPS 

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b HVR5Eb mutant simulation 80% POPC, 20% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b HVR (wildtype) simulation 100% POPC, 0% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b HVR (wildtype) simulation 90% POPC, 10% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b HVR (wildtype) simulation 80% POPC, 20% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b HVR (wildtype) simulation 70% POPC, 30% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b HVR (wildtype) simulation 60% POPC, 40% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b full-length (wildtype) simulation 80% POPC, 20% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b full-length ANK mutant simulation 80% POPC, 20% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b full-length ESR mutant simulation 80% POPC, 20% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

 

KRAS4b full-length HEK mutant simulation 80% POPC, 20% POPS

  
Topology/template (.gro) Atom coordinates (.pdb) Trajectory (.xtc)

LLNL-MI-793014