Table 4 Energy scores resulting from each protein structure. Listed are the changes in free energy for each protein-sorbitol complex with corresponding descriptions of the complex and/or Python code run on the complex
Complex | Energy Score | Details |
|---|---|---|
New Protein | -140.67 (protein only: -171.51) | Protein-sorbitol complex |
New Protein After RepeatMover | -143.10 | Protein-sorbitol complex with iteration via RepeatMover code with variables kT = 1 and n = 20 |
New Protein After MinMover | -214.97 | Protein-sorbitol complex with backbone angles adjusted via MinMover code |
Mutated Protein (All Binding Pocket Residues) After PackMover | -178.03 | Mutated protein-sorbitol complex via PackMover (simulated annealing and Metropolis/Monte Carlo to find best residues and rotamers) for all 18 residues within four Angstroms of the binding pocket |
Mutated Protein (Selected Binding Pocket Residues) After PackMover | -224.80 (protein only: -228.27) | Mutated protein-sorbitol complex via PackMover (simulated annealing and Metropolis/Monte Carlo to find best residues and rotamers) for a selected 5 residues within four Angstroms of the binding pocket |
New Protein After FastRelax | -780.43 | Protein-sorbitol complex with backbone angles adjusted and side chains repacked via FastRelax code |