AASERT-Global Optimization and Sensitivity Analysis in Molecular StructureDetermination

摘要

The AASERT research dealt with (1) the molecular structure prediction via globaloptimization methods, (2) the sensitivity analysis, and (3) molecular dynamic simulations. Rigorous global optimization methods were proposed and applied to oligopeptides, and solvated peptides. Molecular dynamics simulations and tools were introduced at the active site of myoglobin under photolytic decarboxylation.