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  4. Location, Tilt, and Binding: A Molecular Dynamics Study of Voltage-Sensitive Dyes in Biomembranes
 
research article

Location, Tilt, and Binding: A Molecular Dynamics Study of Voltage-Sensitive Dyes in Biomembranes

Hinner, Marlon J.
•
Marrink, Siewert-J.
•
de Vries, Alex H.
2009
The Journal of Physical Chemistry B

We present a molecular dynamics study on the interaction of styryl-type voltage-sensitive dyes with a lipid membrane. In this work, voltage-sensitive dyes are proposed as interesting model amphiphiles for biomolecular simulation, due to the wealth of biophysical and thermodynamical data available on their behavior and their binding to lipid membranes. Taking this data as a basis, we tested the recently developed MARTINI coarse-grained model (J. Phys. Chem. B 2007, 111, 7812). The focus was on the fast computation of the free energy of membrane binding. As a first step, we investigated the tilt and location of a coarse-grained representation of the dye Di-4-ASPBS in a lipid membrane, and found good agreement with atomistic simulations and experimental data. Then, we performed umbrella sampling to obtain the theoretical binding free energy for a number of Di-4-ASPBS derivates. In most cases, simulation and experimental binding data were in good agreement regarding the impact of structural changes in the amphiphile on binding. The work yields a general molecular picture of how such structural variations lead to changes of the binding mode and binding strength of amphiphiles to lipid membranes. Further, it provides insights into the possibilities and current limitations of rapid free energy computation for membrane binding with the coarse-grained MARTINI model. The results suggest that the MARTINI model may be a generally useful tool for the study and optimization of molecules interacting with membranes, such as biophysical probes or pharmaceutical compounds.

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Type
research article
DOI
10.1021/jp907981y
Web of Science ID

WOS:000272037800013

Author(s)
Hinner, Marlon J.
Marrink, Siewert-J.
de Vries, Alex H.
Date Issued

2009

Published in
The Journal of Physical Chemistry B
Volume

113

Start page

15807

End page

15819

Subjects

Anellated Hemicyanine Dyes

•

Coarse-Grained Model

•

Lipid-Membranes

•

Computer-Simulation

•

Force-Field

•

Free-Energy

•

Flip-Flop

•

Fluorescence

•

Permeation

•

Vesicles

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
ISIC  
Available on Infoscience
November 30, 2010
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/59604
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