Parameters of HIV-1 catalytic core-KHD161 complexes according to computational docking and molecular dynamics studies
| Complex | ||
|---|---|---|
| d1 | d2 | |
| Interaction energy (kcal/mol) (implicit solvent representation) before MD | —114.97 | —97.4 |
| Average energy in the presence of 3638 explicit water molecules (kcal/mol). | ||
| Fluctuations are indicated in parentheses | ||
| From 0 to 1 ns | —31,494.4 (353.8) | —31,479.8 (317.9) |
| From 1 to 2 ns | —31,513.5 (45.2) | —31,507.1 (46.8) |
| Contacting residues after docking and minimization and before MD | Thr66, Asp116, Phe139, Gly140, Ile141, Pro142, Tyr143 | Asp64, Thr66, His67, Leu68, Asp69, Glu152, Lys159 |
| Contacting residues after 2 ns of dynamic simulation | Asp64, Asp116, Tyr143, Gln148, Glu152 | Asp64, Cys65, Thr66, Glu152, Asn155 |