Table 1:
Summary of all systems constructed in this work. See Fig 3 for illustration of aerosol construction.
| asystems | bAbb. | c (Å × Å × Å) | dNa | e (ns) |
|---|---|---|---|---|
| f M dimers | M | 125 × 125 × 124 | 164,741 | 700 |
| f E pentamers | E | 123 × 125 × 102 | 136,775 | 41 |
| Spikes: | ||||
| f (open) | S | 206 × 200 × 410 | 1,692,444 | 330 |
| f (closed) | S | 204 × 202 × 400 | 1,658,224 | 330 |
| g (closed, head) | SH | 172 × 184 × 206 | 615,593 | 73μs |
| Mucins: | ||||
| f short mucin 1 | mi | 123 × 104 × 72 | 87,076 | 25 |
| f short mucin 2 | m2 | 120 × 101 × 72 | 82,155 | 25 |
| f long mucin 1 | m3 | 810 × 104 × 115 | 931,778 | 23 |
| f long mucin 2 | m4 | 904 × 106 × 109 | 997,029 | 15 |
| f long mucin 3 | m5 | 860 × 111 × 113 | 1,040,215 | 18 |
| f S+m1/m2+ALB | SMA | 227 × 229 × 433 | 2,156,689 | 840 |
| f Virion | V | 1460 × 1460 × 1460 | 305,326,834 | 41 |
| f Resp.Aero.+Vir. | RAV | 2834 × 2820 × 2828 | 1,016,813,441 | 2.42 |
| TOTAL FLOPS | 2.4 ZFLOPS |
M, E, S, SH, and V models represent SARS-CoV-2 Delta strain.
Abbreviations used throughout document.
Periodic boundary dimensions.
Total number of atoms.
Total aggregate simulation time, including heating and equilibration runs.
Simulated with NAMD.
Simulated with NAMD, AMBER, and GROMACS.