Table 7.
The summary of the MM/GBSA analysis performed for the simulated complexes for a 100ns timeframe.
| Complex | Summary |
|---|---|
| 7L13-compound 19 complex |
dG Average: -52.4933 |
| dG Standard Deviation: 32.45 | |
| dG Range: -98.7899 to 3.4788 | |
| dG(NS) Average: -55.3251 | |
| dG(NS) Standard Deviation: 33.99 | |
| dG(NS) Range: -101.2030 to 3.4045 | |
| 7L13-Elobixibat complex |
dG Average: -60.7490 |
| dG Standard Deviation: 27.17 | |
| dG Range: -88.7709 to 0.4565 | |
| dG(NS) Average: -69.4118 | |
| dG(NS) Standard Deviation: 31.19 | |
| dG(NS) Range: -101.5549 to 0.4619 | |
| MMGBSA dG Bind: The binding energy of the receptor and ligand as calculated by | |
| the Prime Energy, a Molecular Mechanics + Implicit Solvent Energy | |
| Function (kcals/mol) | |
| =PrimeEnergy(Optimized Complex) | |
| - PrimeEnergy(Optimized Free Ligand) | |
| - PrimeEnergy(Optimized Free Receptor) | |
| MMGBSA dG Bind(NS): A version of dG Bind that does not include contributions | |
| from receptor or ligand strain. (kcals/mol) | |
| =PrimeEnergy(Optimized Complex) | |
| - PrimeEnergy(Ligand Geometry From Optimized Complex) | |
| - PrimeEnergy(Receptor Geometry From Optimized Complex) | |
| Lig Strain Energy: A prediction of the energetic penalty due to strain between | |
| the ligand in the complex and the ligand in the free state based on the | |
| difference in Prime Energy (kcals/mol). | |
| = PrimeEnergy(Ligand Geometry From Optimized Complex) | |
| - PrimeEnergy(Optimized Free Ligand) | |
| Rec Strain Energy: A prediction of the energetic penalty due to strain between | |
| the receptor in the complex and the receptor in the free state based on the difference in Prime Energy (kcals/mol). | |
| = PrimeEnergy(Receptor Geometry From Optimized Complex) | |
| - PrimeEnergy(Optimized Free Receptor) | |