Biomedical Engineering Reference
In-Depth Information
Fig. 1.31
Water-charge electrostatic interaction energy (
E
theory
and E
simulation
) together with the
averaged dipole orientation of water molecules < > (
green
and
right Y
-axis) with respect to the
distance between a water molecule and the external charge for
q
0.5
e
.
E
theory
(
red symbols
)is
computed from the < > distribution and
E
simulation
(
black symbols
) is determined directly from
numerical simulations (reprinted from [
42
]. Copyright 2009 American Chemical Society)
D
Fig. 1.32
X
-coordinate of the center of mass of the peptide and the peptide-water mixture as a
function of time, together with the
x
-coordinate of the external charge for the effective charge
q
D
0.5
e
. Inset: a water droplet with the peptide (GNNQQNY) in a single-walled carbon nanotube
(SWNT) together with a charge (
big redsphere
) outside the tube. The
light bluespheres
represent
the SWNT. Some carbon atoms of SWNT are not shown or drawn transparent for demonstration.
The other colored spheres in the middle of SWNT are the atoms of the peptide
