| Summary: | 碩士 === 國立交通大學 === 生物資訊研究所 === 95 === In computational structural biology, protein motion has relationships about function. Some experimental evidence such as temperature factor (B factor) or NMR multi-structure also shows that protein is not static. In traditionally, the molecular dynamics is useful to studying the protein motion, but there are so huge time complexity and computational scale on MD. In this article, first, we try to generate a coarse-grained model to simplify the force characteristics and simulate the trajectory of protein dynamics. Then we compare the result of fluctuation with B-factor from X-ray crystallography protein structure. Then we try to change the parameter to test the model and calculate a whole dataset. At last, we found that the protein fluctuation is decided by the structure.
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