Figure6-ExaWorks | Workflow Technologies Impact SC20 Gordon Bell COVID-19 Award Winner and Two of the Three Finalists

Figure 6: Flexibility of the spike bound to the ACE2 receptor. (A) Schematic representation of the two-parallel-membrane system of the spike-ACE2 complex. (B-E) Distributions of the ankle, knee, hip, and spike-tilting angles resulting from MD replicas 1–3 (darker color) and 4–6 (lighter color). Starting points for replicas 4–6 have been selected using DeepDriveMD, which provided an effective speedup of 1 order of magnitude sampling efficiency (observed 25% more conformations of the knee bending in only 12% of the time).