Table 1.
Compositional breakdown of each structure simulated in this work
| TIM-3 | TIM-4 | |
|---|---|---|
| Total #Atoms | 846,793 | 2,122,863 |
| #Protein atoms (#AAs) | 4316 (280) | 5336 (355) |
| #Glycan atoms (#segments) | 1275 | 3410 |
| #Water atoms (#molecules) | 781,557 (260,519) | 2,022,120 (674,040) |
| #Na/#Cl atoms (150 mM NaCl) | 830/735 | 2055/1902 |
| Lipid Bilayer Size (Å × Å) | 130 × 130 | 140 × 140 |
| #CHL1 atoms (#segments) | 5032 (68) | 8066 (109) |
| #POPC atoms (#segments) | 29,346 (219) | 43,550 (325) |
| #POPE atoms (#segments) | 12,250 (98) | 18,125 (145) |
| #POPI atoms (#segments) | 7261 (53) | 12,330 (90) |
| #POPS atoms (#segments) | 4191 (33) | 5969 (47) |
| Box Size (Å × Å × Å) | 140.7 × 150.6 × 473.2 | 177.9 × 170.4 × 818.8 |
Lipid bilayer patch size and box size reflect dimensions at t = 0 before any simulation was conducted.