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Water nanoconfined in a hydrophobic pore: molecular dynamics simulations of transmembrane protein 175 and the influence of water models

Abstract:

Water molecules within biological ion channels are in a nanoconfined environment and therefore exhibit behaviors which differ from that of bulk water. Here, we investigate the phenomenon of hydrophobic gating, the process by which a nanopore may spontaneously dewet to form a “vapor lock” if the pore is sufficiently hydrophobic and/or narrow. This occurs without steric occlusion of the pore. Using molecular dynamics simulations with both rigid fixed-charge and polarizable (AMOEBA) force fields...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1021/acsnano.1c06443

Authors


More by this author
Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Role:
Author
ORCID:
0000-0001-6619-6331
More by this author
Division:
MPLS
Department:
Physics
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Physics
Sub department:
Condensed Matter Physics
Role:
Author
ORCID:
0000-0001-8996-2000
More by this author
Institution:
University of Oxford
Division:
MSD
Department:
Biochemistry
Oxford college:
Christ Church
Role:
Author
ORCID:
0000-0001-6360-7959
Publisher:
American Chemical Society Publisher's website
Journal:
ACS Nano Journal website
Volume:
15
Issue:
12
Pages:
19098–19108
Publication date:
2021-11-16
Acceptance date:
2021-11-03
DOI:
EISSN:
1936-086X
ISSN:
1936-0851
Language:
English
Keywords:
Pubs id:
1205800
Local pid:
pubs:1205800
Deposit date:
2021-10-26

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