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[Preprint]. 2021 Nov 15:2021.11.12.468428. [Version 1] doi: 10.1101/2021.11.12.468428

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
a

M, E, S, SH, and V models represent SARS-CoV-2 Delta strain.

b

Abbreviations used throughout document.

c

Periodic boundary dimensions.

d

Total number of atoms.

e

Total aggregate simulation time, including heating and equilibration runs.

f

Simulated with NAMD.

g

Simulated with NAMD, AMBER, and GROMACS.