Decoupling between the translation and rotation of water in the proximity of a protein molecule

Pan Tan, Juan Huang, Eugene Mamontov, Victoria García Sakai, Franci Merzel, Zhuo Liu, Yiyang Ye, Liang Hong

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

The interaction between water and biomacromolecules is of fundamental interest in biophysics, biochemistry and physical chemistry. By combining neutron scattering and molecular dynamics simulations on a perdeuterated protein at a series of hydration levels, we demonstrated that the translational motion of water is slowed down more significantly than its rotation, when water molecules approach the protein molecule. Further analysis of the simulation trajectories reveals that the observed decoupling results from the fact that the translational motion of water is more correlated over space and more retarded by the charged/polar residues and spatial confinement on the protein surface, than the rotation. Moreover, around the stable protein residues (with smaller atomic fluctuations), water exhibits more decoupled dynamics, indicating a connection between the observed translation-rotation decoupling in hydration water and the local stability of the protein molecule.

Original languageEnglish
Pages (from-to)18132-18140
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume22
Issue number32
DOIs
StatePublished - Aug 28 2020
Externally publishedYes

Funding

The authors acknowledge NSF China (11974239 and 31630002) and the Innovation Program of Shanghai Municipal Education Commission. The neutron scattering experiment on BASIS (SNS, ORNL) was supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. We thank STFC and the ISIS Facility for their help of neutron experiment on OSIRIS. 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. This work was supported by Shanghai Jiaotong university Multidisciplinary research fund of medicine and engineering [grant number YG 2016QN13]. The authors acknowledge NSF China (11974239 and 31630002) and the Innovation Program of Shanghai Municipal Education Commission. The neutron scattering experiment on BASIS (SNS, ORNL) was supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. We thank STFC and the ISIS Facility for their help of neutron experiment on OSIRIS. 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. This work was supported by Shanghai Jiao Tong university Multidisciplinary research fund of medicine and engineering [grant number YG 2016QN13].

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