Table 1.
Summary of Simulations
| Simulation | System | Duration (ns) |
|---|---|---|
| CG-WT | αIIb/β3 WT | approximately 100x500 |
| CG-αG972L | αIIb (G972L)/β3 | approximately 100x500 |
| CG-αG976L | αIIb (G976L)/β3 | approximately 100x500 |
| CG-αG972L,G976L | αIIb (G972L-G976L)/β3 | approximately 100x500 |
| CG-βG708I | αIIb /β3 (G708I) | approximately 100x500 |
| AT-RH1 | αIIb/β3 WT, RH1 dimer | 3x50 |
| AT-RH2 | αIIb/β3 WT, RH2 dimer | 3x30 |
| AT-LH | αIIb/β3 WT, LH dimer | 3x30 |
| AT-αG972L | αIIb (G972L)/β3 | 3x30 |
| AT-αG976L | αIIb (G976L)/β3 | 3x30 |
| AT-αG972L,G976L | αIIb (G972L,G976L)/β3 | 3x30 |
| AT-βG708I | αIIb /β3 (G708I) | 3x30 |
| AT-NMR | αIIb /β3 (PDB: 2K9J) | 3x50 |
All simulations used a DPPC lipid bilayer. System sizes ranged from approximately 8500 particles (CG-MD simulations) to approximately 41,500 atoms (atomistic simulations).