Pub. Date : 2021 Jun 14
PMID : 33949124
1 Functional Relationships(s)Download |
Sentence | Compound Name | Protein Name | Organism |
1 | Our study comprises three steps: atom-by-atom generation of new molecules around a receptor, structural similarity mapping to existing approved and investigational drugs, and validation of their binding strengths to the viral spike proteins based on rigorous all-atom, explicit-water well-tempered metadynamics free energy calculations. | Water | surface glycoprotein | Severe acute respiratory syndrome coronavirus 2 |