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Unformatted text preview: process. Additionally, a genetic algorithm was employed as an alternative optimization method. Both methods used the ECEPP/3 energy parameters, the GBr6 model of electrostatic solvation energy, and an approximation of the volume of the hydration shell around the polypeptide to determine the conformational energy of the polypeptides. The linear optimization technique was found to be an inferior method in terms of both computational efficiency and the accuracy of results, often giving unrealistic or poorly optimized outputs. On the other hand, the genetic algorithm performed admirably to find the global minimum of conformational free energy. However, it produced structures that exist at lower energy than the NMR measured structures, indicating inaccuracies within the energy parameters used. Further research should focus on determining the optimum energy parameters to enable the successfully optimized results to correspond with actual native structures as found in nature....
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- Spring '10
- Chemical Engineering