Table 3.
Residues of the S1 subunit being in contact with the graphene during the whole MD simulation and their contact frequencies (CFs).
| Residue | CFa | Residue | CFa | Residue | CFa |
|---|---|---|---|---|---|
| Pro330 | 1658 | Thr22 | 534 | Gln580 | 316 |
| Ser12 | 1068 | Thr333 | 444 | Thr581 | 278 |
| Cys15 | 1249 | Asn481 | 442 | Asn450 | 252 |
| Arg21 | 982 | Asn74 | 440 | Gln14 | 211 |
| Ser469 | 745 | Tyr248 | 414 | Thr20 | 194 |
| Asn17 | 653 | Thr19 | 376 | Asn331 | 172 |
| Asn360 | 579 | Ser13 | 359 | Val16 | 124 |
| Thr470 | 541 | Asn334 | 319 | Thr73 | 101 |
MD, molecular dynamics; RBD, receptor-binding domain.
The bold-marked residues belong to the RBD subunit.
a
A cutoff of 0.3 nm is considered as the criterion for a contact, and it applies to the non-hydrogen atoms of the S1 subunit.