PNAS Nexus,
Journal Year:
2024,
Volume and Issue:
4(1)
Published: Dec. 23, 2024
Abstract
Methods
are
needed
to
mitigate
microplastic
(MP)
pollution
minimize
their
harm
the
environment
and
human
health.
Given
ability
of
polypeptides
adsorb
strongly
materials
micro-
or
nanometer
size,
plastic-binding
peptides
(PBPs)
could
help
create
bio-based
tools
for
detecting,
filtering,
degrading
MNP
pollution.
However,
development
such
is
prevented
by
lack
PBPs.
In
this
work,
we
discover
evaluate
PBPs
several
common
plastics
combining
biophysical
modeling,
molecular
dynamics
(MD),
quantum
computing,
reinforcement
learning.
We
frame
peptide
affinity
a
given
plastic
through
Potts
model
that
function
amino
acid
sequence
then
search
sequences
with
greatest
predicted
using
annealing.
also
use
proximal
policy
optimization
find
broader
range
physicochemical
properties,
as
isoelectric
point
solubility.
Evaluation
discovered
in
MD
simulations
demonstrates
have
high
two
plastics:
polyethylene
polypropylene.
conclude
describing
how
our
computational
approach
be
paired
experimental
approaches
nexus
designing
optimizing
peptide-based
aid
detection,
capture,
biodegradation
MPs.
thus
hope
study
will
fight
against
MP
JACS Au,
Journal Year:
2024,
Volume and Issue:
4(9), P. 3567 - 3580
Published: Sept. 3, 2024
The
elucidation
of
aggregation
rules
for
short
peptides
(e.g.,
tetrapeptides
and
pentapeptides)
is
crucial
the
precise
manipulation
aggregation.
In
this
study,
we
derive
comprehensive
pentapeptides
across
entire
sequence
space
based
on
propensity
values
predicted
by
a
transformer-based
deep
learning
model.
Our
analysis
focuses
three
quantitative
aspects.
First,
investigate
type
positional
effects
amino
acids
aggregation,
considering
both
first-
second-order
contributions.
By
identifying
specific
acid
pairs
that
promote
or
attenuate
gain
insights
into
underlying
mechanisms.
Second,
explore
transferability
propensities
between
pentapeptides,
aiming
to
possibility
enhancing
mitigating
concatenating
removing
at
termini.
Finally,
evaluate
morphologies
over
20,000
tetrapeptides,
regarding
morphology
distribution
contributions
each
acid.
This
work
extends
existing
from
tripeptide
sequences
millions
tetrapeptide
pentapeptide
sequences,
offering
experimentalists
an
explicit
roadmap
fine-tuning
behavior
diverse
applications,
including
hydrogels,
emulsions,
pharmaceuticals.
Nanomedicine,
Journal Year:
2024,
Volume and Issue:
19(29), P. 2495 - 2504
Published: Oct. 9, 2024
Poly(amino
acid)
nanomedicines
hold
significant
promise
for
cancer
therapy.
However,
their
clinical
translation
has
not
matched
the
extensive
efforts
of
scientists
or
burgeoning
body
research.
The
therapeutic
outcomes
with
most
often
fall
short
promising
results
observed
in
animal
experiments.
This
review
explores
challenges
faced
therapy
using
poly(amino
nanomedicines,
particularly
addressing
controversies
surrounding
enhanced
permeability
and
retention
effect
lack
methods
controlled
reproducible
mass
production
nanomedicines.
Furthermore,
this
examines
opportunities
emerging
field
due
to
rapid
advancements
artificial
intelligence.
Journal of the American Chemical Society,
Journal Year:
2024,
Volume and Issue:
146(19), P. 13488 - 13498
Published: May 6, 2024
Self-assembling
peptides
represent
a
captivating
area
of
study
in
nanotechnology
and
biomaterials.
This
interest
is
largely
driven
by
their
unique
properties
the
vast
application
potential
across
various
fields
such
as
catalytic
functions.
However,
design
complexities,
including
high-dimensional
sequence
space
structural
diversity,
pose
significant
challenges
systems.
In
this
work,
we
explored
possibility
self-assembled
to
catalyze
hydrolysis
hydrosilane
for
hydrogen
production
using
ab
initio
calculations
carried
out
wet-lab
experiments
confirm
feasibility
these
reactions
under
ambient
conditions.
Further,
delved
into
nuanced
interplay
between
sequence,
conformation,
activity
combining
modeling
with
experimental
techniques
transmission
electron
microscopy
nuclear
magnetic
resonance
proposed
dual
mode
microstructure
center.
Our
results
reveal
that
although
research
still
at
an
early
stage,
development
peptide
catalysts
has
provide
more
sustainable
efficient
alternative
conventional
methods.
addition,
work
also
demonstrates
computation-driven
rational
supplemented
validation
effective
protocol
conducting
on
functional
peptides.
Biomacromolecules,
Journal Year:
2024,
Volume and Issue:
25(10), P. 6367 - 6394
Published: Sept. 19, 2024
Peptide
materials,
such
as
self-assembled
peptide
are
very
important
biomaterials.
Driven
by
multiple
interaction
forces,
molecules
can
self-assemble
into
a
variety
of
different
macroscopic
forms
with
properties
and
functions.
In
recent
years,
the
research
on
peptides
has
made
great
progress
from
laboratory
design
to
clinical
application.
This
review
focuses
morphologies,
including
nanoparticles,
nanovesicles,
nanotubes,
nanofibers,
others,
formed
peptide.
The
mechanisms
applications
morphology
transformation
also
discussed
in
this
paper,
future
direction
nanomaterials
is
envisioned.
PNAS Nexus,
Journal Year:
2024,
Volume and Issue:
4(1)
Published: Dec. 23, 2024
Abstract
Methods
are
needed
to
mitigate
microplastic
(MP)
pollution
minimize
their
harm
the
environment
and
human
health.
Given
ability
of
polypeptides
adsorb
strongly
materials
micro-
or
nanometer
size,
plastic-binding
peptides
(PBPs)
could
help
create
bio-based
tools
for
detecting,
filtering,
degrading
MNP
pollution.
However,
development
such
is
prevented
by
lack
PBPs.
In
this
work,
we
discover
evaluate
PBPs
several
common
plastics
combining
biophysical
modeling,
molecular
dynamics
(MD),
quantum
computing,
reinforcement
learning.
We
frame
peptide
affinity
a
given
plastic
through
Potts
model
that
function
amino
acid
sequence
then
search
sequences
with
greatest
predicted
using
annealing.
also
use
proximal
policy
optimization
find
broader
range
physicochemical
properties,
as
isoelectric
point
solubility.
Evaluation
discovered
in
MD
simulations
demonstrates
have
high
two
plastics:
polyethylene
polypropylene.
conclude
describing
how
our
computational
approach
be
paired
experimental
approaches
nexus
designing
optimizing
peptide-based
aid
detection,
capture,
biodegradation
MPs.
thus
hope
study
will
fight
against
MP
