Proceedings of the Korean Vacuum Society Conference (한국진공학회:학술대회논문집)
- 2011.02a
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- Pages.21-21
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- 2011
Dynamics of a Globular Protein and Its Hydration Water Studied by Neutron Scattering and MD Simulations
- Kim, Chan-Soo (Computational Science Center, Korea Institute of Science and Technology) ;
- Chu, Xiang-Qiang (Oak Ridge National Laboratory) ;
- Lagi, Marco (New England Complex Systems Institute) ;
- Chen, Sow-Hsin (Applied Physics, Dep't of Nuclear Science, Massachusetts Institute of Technology) ;
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Lee, Kwang-Ryeol
(Computational Science Center, Korea Institute of Science and Technology)
- Published : 2011.02.09
Abstract
A series of Quasi-Elastic Neutron Scattering (QENS) experiments helps us to understand the single-particle (hydrogen atom) dynamics of a globular protein and its hydration water and strong coupling between them. We also performed Molecular Dynamics (MD) simulations on a realistic model of the hydrated hen-egg Lysozyme powder having two proteins in the periodic box. We found the existence of a Fragile-to-Strong dynamic Crossover (FSC) phenomenon in hydration water around a protein occurring at TL=
Keywords
- water;
- super cooled water;
- protein hydration water;
- lysozyme;
- glass transition temperature;
- molecular dynamics;
- neutron scattering