Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Decomposition of MM-GBSA binding energies for Cobicistat and DB02388 in complex with SARS-CoV-2 main protease (Mpro) through 100 ns MD simulations.
| Drug Name/Code | Calculated
MM-GBSA binding energy (kcal/mol) |
||||||
|---|---|---|---|---|---|---|---|
| ΔEVDW | ΔEele | ΔEGB | ΔESUR | ΔGgas | ΔGsolv | ΔGbinding | |
| DB02388 | −63.78 | −10.93 | 31.58 | −6.54 | −74.70 | 25.03 | −49.67 |
| Cobicistat (DB09065) |
−61.88 | −12.85 | 35.63 | −7.50 | −74.73 | 28.13 | −46.60 |
