Pub. Date : 2021 Sep 9
PMID : 34518836
2 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
| 1 | Molecular dynamics simulations were performed using NAMD to investigate the hydrogen bonds between S proteins and hACE2. | Hydrogen | surface glycoprotein | Severe acute respiratory syndrome coronavirus 2 |
| 2 | From the MD simulations it was found that SARS-CoV-2 has four pairsof essential hydrogenbonds (high occupancy, >80%), while SARS-CoV has three pairs, which indicates the SARS-CoV-2 S protein has relatively more robust binding strategy than SARS-CoVS protein.Four key residues forming essential hydrogen bonds from SARS-CoV-2 are identified, which are potential drug targets for COVID-19 treatments. | Hydrogen | surface glycoprotein | Severe acute respiratory syndrome coronavirus 2 |