Conformational Ensembles from Experimental Data and Computer Simulations

Conformational Ensembles from Experimental Data and Computer Simulations

Poster Abstracts

104-POS Board 24 The Connections Between Coherent Fluctuations and Native Structures af Proteins Wang Jun 1,2,3 , Qian-Yuan Tang 1 , Wei Wang 1,2,3 . 1 Nanjing University, Nanjing, Jiangsu, China, 2 National Lab of Solid State Microstructure, Nanjing, Jiangsu, China, 3 Collaborative Innovation Center of Advanced Microstructures, Nanjing, Jiangsu, China. Recently, it is observed that the structural fluctuations of globular proteins exhibit long-range correlations which resemble the behavior around critical point. This kind of dynamic behaviors are universal for all globular proteins. What are the physical sources of such kind of behaviors? Are there sequential or structural signatures for this kind of dynamic behaviors? The connections between structure (sequence) and the fluctuation dynamics may help to understand the characteristics and evolution of natural proteins. In present work, the coherent fluctuations and the features of landscapes are connected based on a physical consideration. To exemplify this kind of connection, the fluctuations of proteins are analyzed with elastic network models. It is found that the proteins also exhibit highly correlated fluctuations starting from only the native conformations determined through X-ray diffraction. The scale-free behavior is also true for the B-factor in X-ray experiment. This clearly demonstrates the connection between coherent fluctuation and the features of vibrational spectrums of proteins. Some structural analysis demonstrate that the coherent fluctuations may comes from some special features of structure and interactions. These results are consistent with previous simulations and bioinformatics studies, and may help to understand the design principle of natural proteins.

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