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Weak Shape Anisotropy Leads to a Nonmonotonic Contribution to Crowding, Impacting Protein Dynamics under Physiologically Relevant Conditions

Myung, Jin Suk LU ; Roosen-Runge, Felix LU ; Winkler, Roland G.; Gompper, Gerhard; Schurtenberger, Peter LU and Stradner, Anna LU (2018) In The Journal of Physical Chemistry B 122.
Abstract
The effect of a nonspherical particle shape on the dynamics in crowded solutions presents a significant challenge for a comprehensive understanding of interaction and structural relaxation in biological and soft matter. We report that small deviations from a spherical shape induce a nonmonotonic contribution to the crowding effect on the short-time cage diffusion compared with spherical systems, using molecular dynamics simulations with mesoscale hydrodynamics of a multiparticle collision dynamics fluid in semidilute systems with volume fractions smaller than 0.35. We show that the nonmonotonic effect due to anisotropy is caused by the combination of a reduced relative mobility over the entire concentration range and a looser and less... (More)
The effect of a nonspherical particle shape on the dynamics in crowded solutions presents a significant challenge for a comprehensive understanding of interaction and structural relaxation in biological and soft matter. We report that small deviations from a spherical shape induce a nonmonotonic contribution to the crowding effect on the short-time cage diffusion compared with spherical systems, using molecular dynamics simulations with mesoscale hydrodynamics of a multiparticle collision dynamics fluid in semidilute systems with volume fractions smaller than 0.35. We show that the nonmonotonic effect due to anisotropy is caused by the combination of a reduced relative mobility over the entire concentration range and a looser and less homogeneous cage packing of nonspherical particles. Our finding stresses that nonsphericity induces new complexity, which cannot be accounted for in effective sphere models, and is of great interest in applications such as formulations as well as for the fundamental understanding of soft matter in general and crowding effects in living cells in particular. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry B
volume
122
publisher
The American Chemical Society
external identifiers
  • scopus:85058798739
DOI
10.1021/acs.jpcb.8b07901
language
English
LU publication?
yes
id
7f7f2e19-70d4-4ee2-88e1-a471a5c3ed90
date added to LUP
2018-12-17 09:56:07
date last changed
2019-05-21 04:16:30
@article{7f7f2e19-70d4-4ee2-88e1-a471a5c3ed90,
  abstract     = {The effect of a nonspherical particle shape on the dynamics in crowded solutions presents a significant challenge for a comprehensive understanding of interaction and structural relaxation in biological and soft matter. We report that small deviations from a spherical shape induce a nonmonotonic contribution to the crowding effect on the short-time cage diffusion compared with spherical systems, using molecular dynamics simulations with mesoscale hydrodynamics of a multiparticle collision dynamics fluid in semidilute systems with volume fractions smaller than 0.35. We show that the nonmonotonic effect due to anisotropy is caused by the combination of a reduced relative mobility over the entire concentration range and a looser and less homogeneous cage packing of nonspherical particles. Our finding stresses that nonsphericity induces new complexity, which cannot be accounted for in effective sphere models, and is of great interest in applications such as formulations as well as for the fundamental understanding of soft matter in general and crowding effects in living cells in particular.},
  author       = {Myung, Jin Suk and Roosen-Runge, Felix and Winkler, Roland G. and Gompper, Gerhard and Schurtenberger, Peter and Stradner, Anna},
  language     = {eng},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry B},
  title        = {Weak Shape Anisotropy Leads to a Nonmonotonic Contribution to Crowding, Impacting Protein Dynamics under Physiologically Relevant Conditions},
  url          = {http://dx.doi.org/10.1021/acs.jpcb.8b07901},
  volume       = {122},
  year         = {2018},
}