| dc.contributor.author | De Nicola, Antonio | |
| dc.date.accessioned | 2014-07-01T11:04:56Z | |
| dc.date.available | 2014-07-01T11:04:56Z | |
| dc.date.issued | 2014-03-07 | |
| dc.identifier.uri | http://hdl.handle.net/10556/1444 | |
| dc.identifier.uri | http://dx.doi.org/10.14273/unisa-289 | |
| dc.description | 2012-2013 | en_US |
| dc.description.abstract | The
rule
of
the
interface
in
systems
including
polymer
composites
and
block-‐
copolymer
interacting
with
biomembrane
has
been
investigated
by
computational
approach.
In
particular,
for
the
polymer
composite
investigation,
a
system
composed
of
PMMA
embedding
a
silica
nanoparticle
of
3
nm
(diameter),
and
an
analogue
system
made
of
MMA
and
silica
nanoparticle
have
been
simulated.
The
structuration
of
both,
PMMA
and
MMA
close
to
the
surface
of
the
nanoparticle
have
been
evaluated
and
calculated.
As
main
results
we
found
a
stronger
structuration
of
PMMA
close
to
the
nanoparticle
respect
to
the
MMA
bulk.
Pluronics
based
formulations
are
among
the
most
successful
nanomedicines
and
block-‐copolymer
micelles
including
drugs
are
undergoing
phase
I/II
studies
as
anticancer
agents.
Using
coarse-‐grained
models,
molecular
dynamics
simulations
of
large-‐scale
systems,
modeling
Pluronic
micelles
interacting
with
DPPC
lipid
bilayers,
on
the
μs
timescale
have
been
performed.
Simulations
show,
in
agreement
with
experiments,
a
release
of
Pluronic
chains
from
the
micelle
to
the
bilayer.
This
release
changes
the
size
of
the
micelle,
moreover
the
presence
of
drug
molecules
inside
the
core
of
the
micelle
has
a
strong
influence
on
this
process.
The
picture
emerging
from
the
simulations
is
that
the
micelle
stability
is
a
result
of
an
interplay
between
drug/micelle
core
and
block-‐copolymer/bilayer
interactions.
The
equilibrium
size
of
the
drug
vector
shows
a
strong
dependency
on
the
hydrophobicity
of
the
drug
molecules
embedded
into
the
core
of
the
micelle.
In
particular,
the
radius
of
the
micelle
shows
an
abrupt
increase
in
a
very
narrow
range
of
drug
molecule
hydrophobicity. [edited by author] | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | Universita degli studi di Salerno | en_US |
| dc.subject | Dinamica molecolare | en_US |
| dc.title | Development of molecular models of interfaces using a multi-scale hybrid particle-field approach: application to composite materials and biomembranes | en_US |
| dc.type | Doctoral Thesis | en_US |
| dc.subject.miur | CHIM/04 CHIMICA INDUSTRIALE | en_US |
| dc.contributor.coordinatore | Guerra, Gaetano | en_US |
| dc.description.ciclo | XII n.s. | en_US |
| dc.contributor.tutor | Milano, Giuseppe | en_US |
| dc.identifier.Dipartimento | Chimica e Biologia | en_US |
