Abstract: Mutation analysis in proteins is important in the analysis of active sites in proteins, proteinprotein interactions and protein function. Generally,it is still a hard and time-consuming work by experiments. Therefore it becomes increasingly important to simulate protein site-directed systematic mutation in silicon and to provide reasonable evaluations for each mutant. In this paper,a method to implement protein systematic mutation in silicon is introduced. Each of the mutated structures is evaluated by its free energy. Computation is then performed on these free energies with an ensemble optimization algorithm. A reasonable evaluation is also proposed. Comparison with the recent results in biological experiments is made. Computational result shows an accuracy of 69.23% with a false positive rate30.77%.
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Key words: accessible surface area (ASA), m
utation analysis, protein systematic mutation, self-consistent ensemble optimization