TY - JOUR
T1 - Structural Relaxation Processes and Collective Dynamics of Water in Biomolecular Environments
AU - Capponi, Sara
AU - White, Stephen H.
AU - Tobias, Douglas J.
AU - Heyden, Matthias
N1 - Funding Information:
This research was supported by grants from the National Institute of Health (PO1 GM86685 to D.J.T. and S.H.W.) and (RO1 GM74637 to S.H.W.). M.H. was supported by the German National Academy of Science, Leopoldina. The simulations were performed on HPC at the University of California, Irvine, and on Stampede on Extreme Science and Engineering Discovery Environment, supported by the National Science Foundation (ACI-1053575). This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft (M.H.).
Publisher Copyright:
© 2018 American Chemical Society.
PY - 2019/1/17
Y1 - 2019/1/17
N2 - In this simulation study, we investigate the influence of biomolecular confinement on dynamical processes in water. We compare water confined in a membrane protein nanopore at room temperature to pure liquid water at low temperatures with respect to structural relaxations, intermolecular vibrations, and the propagation of collective modes. We observe distinct potential energy landscapes experienced by water molecules in the two environments, which nevertheless result in comparable hydrogen bond lifetimes and sound propagation velocities. Hence, we show that a viscoelastic argument that links slow rearrangements of the water-hydrogen bond network to ice-like collective properties applies to both, the pure liquid and biologically confined water, irrespective of differences in the microscopic structure.
AB - In this simulation study, we investigate the influence of biomolecular confinement on dynamical processes in water. We compare water confined in a membrane protein nanopore at room temperature to pure liquid water at low temperatures with respect to structural relaxations, intermolecular vibrations, and the propagation of collective modes. We observe distinct potential energy landscapes experienced by water molecules in the two environments, which nevertheless result in comparable hydrogen bond lifetimes and sound propagation velocities. Hence, we show that a viscoelastic argument that links slow rearrangements of the water-hydrogen bond network to ice-like collective properties applies to both, the pure liquid and biologically confined water, irrespective of differences in the microscopic structure.
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U2 - 10.1021/acs.jpcb.8b12052
DO - 10.1021/acs.jpcb.8b12052
M3 - Article
C2 - 30566356
AN - SCOPUS:85059759880
SN - 1520-6106
VL - 123
SP - 480
EP - 486
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 2
ER -