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Combining Neutron Scattering, Deuteration Technique, and Molecular Dynamics Simulations to Study Dynamics of Protein and Its Surface Water Molecules

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Abstract

Protein internal dynamics is essential for its function. Exploring the internal dynamics of protein molecules as well as its connection to protein structure and function is a central topic in biophysics. However, the atomic motions in protein molecules exhibit a great degree of complexities. These complexities arise from the complex chemical composition and superposition of different types of atomic motions on the similar time scales, and render it challenging to explicitly understand the microscopic mechanism governing protein motions, functions, and their connections. Here, we demonstrate that, by using neutron scattering, molecular dynamics simulation, and deuteration technique, one can address this challenge to a large extent.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (Nos. 11504231 and 31630002), and the Innovation Program of Shanghai Municipal Education Commission. The authors acknowledge the Center for High Performance Computing at Shanghai Jiao Tong University for computing resources, and the student innovation center at Shanghai Jiao Tong University.

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Authors and Affiliations

  1. School of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai, 20040, China

    Li-Rong Zheng & Liang Hong

  2. Institute of Natural Sciences, Shanghai Jiao Tong University, Shanghai, 200240, China

    Li-Rong Zheng & Liang Hong

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  1. Li-Rong Zheng
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  2. Liang Hong
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Correspondence to Liang Hong.

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Zheng, LR., Hong, L. Combining Neutron Scattering, Deuteration Technique, and Molecular Dynamics Simulations to Study Dynamics of Protein and Its Surface Water Molecules. Chin J Polym Sci 37, 1083–1091 (2019). https://doi.org/10.1007/s10118-019-2312-2

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  • DOI: https://doi.org/10.1007/s10118-019-2312-2

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