Journal of Chemical Information and Modeling,
Год журнала:
2023,
Номер
63(10), С. 2936 - 2947
Опубликована: Май 5, 2023
pH
regulates
protein
structures
and
the
associated
functions
in
many
biological
processes
via
protonation
deprotonation
of
ionizable
side
chains
where
titration
equilibria
are
determined
by
pKa's.
To
accelerate
pH-dependent
molecular
mechanism
research
life
sciences
or
industrial
drug
designs,
fast
accurate
pKa
prediction
is
crucial.
Here
we
present
a
theoretical
data
set
PHMD549,
which
was
successfully
applied
to
four
distinct
machine
learning
methods,
including
DeepKa,
proposed
our
previous
work.
reach
valid
comparison,
EXP67S
selected
as
test
set.
Encouragingly,
DeepKa
improved
significantly
outperforms
other
state-of-the-art
except
for
constant-pH
dynamics,
utilized
create
PHMD549.
More
importantly,
reproduced
experimental
orders
acidic
dyads
five
enzyme
catalytic
sites.
Apart
from
structural
proteins,
found
applicable
intrinsically
disordered
peptides.
Further,
combination
with
solvent
exposures,
it
revealed
that
offers
most
under
challenging
circumstance
hydrogen
bonding
salt
bridge
interaction
partly
compensated
desolvation
buried
chain.
Finally,
benchmark
qualify
PHMD549
basis
future
developments
tools
driven
artificial
intelligence.
In
addition,
built
on
has
been
proven
an
efficient
predictor
thus
can
be
immediately
to,
example,
database
construction,
design,
discovery,
so
on.
Advanced Materials,
Год журнала:
2025,
Номер
unknown
Опубликована: Фев. 9, 2025
Abstract
The
perioperative
period
is
crucial
for
determining
postoperative
tumor
recurrence
and
metastasis.
Various
factors
in
lesions
can
diminish
the
therapeutic
effect
of
conventional
chemoradiotherapy,
while
emerging
immunotherapy
restricted.
combination
use
inflammatory
inhibitors
during
treatment
also
controversial.
Here,
a
modular
microneedle
prepared
from
engineered
keratin
proteins
reported,
which
spatially
temporally
differentiates
microenvironment
immune
cell
activation
required
that
wound
healing.
recombinant
keratin‐84‐T‐based
needle
root
layer,
mainly
retained
epidermis,
facilitated
dendritic
recruitment
to
achieve
maximum
antigen
presentation
loaded
vaccines.
Meanwhile,
keratin‐81‐1Aα‐based
tip
located
within
dermis,
rapidly
mitigated
responses
promoting
tissue
repair
regeneration.
Unlike
simply
mixing
treatment,
this
spatiotemporal
segmentation
approach
maximized
efficacy
therapeutics
healing,
making
it
suitable
application
throughout
period.
Microbial Cell Factories,
Год журнала:
2025,
Номер
24(1)
Опубликована: Март 10, 2025
Abstract
The
increasing
global
demand
for
sustainable
protein
sources
necessitates
the
exploration
of
alternative
solutions
beyond
traditional
livestock
and
crop-based
proteins.
Microalgae
present
a
promising
due
to
their
high
content,
rapid
biomass
accumulation,
minimal
land
water
requirements.
Furthermore,
ability
thrive
on
non-arable
in
wastewater
systems
enhances
sustainability
resource
efficiency.
Despite
these
advantages,
scalability
economical
feasibility
remain
major
challenges
microalgal
production.
This
review
explores
recent
advancements
cultivation
extraction
technologies,
including
pulsed
electric
field,
ultrasound-assisted
extraction,
enzyme-assisted
microwave-assisted
extraction.
These
innovative
techniques
have
significantly
improved
efficiency,
purity,
sustainability,
while
addressing
cell
wall
disruption
recovery
challenges.
Additionally,
examines
digestibility
bioavailability,
particularly
context
human
nutrition
aquafeed
applications.
A
critical
analysis
life
cycle
assessment
studies
highlights
environmental
footprint
production
compared
conventional
sources.
Although
requires
significant
energy
inputs,
biorefinery
approaches,
carbon
dioxide
sequestration,
industrial
integration
can
help
mitigate
limitations.
Finally,
this
outlines
key
future
research
directions,
emphasizing
need
cost
reduction
strategies,
genetic
engineering
enhanced
yields,
industrial-scale
process
optimization.
By
integrating
with
models,
proteins
hold
immense
potential
as
sustainable,
high-quality
source
food,
feed,
nutraceutical
Frontiers in Molecular Biosciences,
Год журнала:
2023,
Номер
10
Опубликована: Авг. 7, 2023
Antibody-based
biotherapeutics
have
emerged
as
a
successful
class
of
pharmaceuticals
despite
significant
challenges
and
risks
to
their
discovery
development.
This
review
discusses
the
most
frequently
encountered
hurdles
in
research
development
(R&D)
antibody-based
proposes
conceptual
framework
called
biopharmaceutical
informatics.
Our
vision
advocates
for
syncretic
use
computation
experimentation
at
every
stage
biologic
drug
discovery,
considering
developability
(manufacturability,
safety,
efficacy,
pharmacology)
potential
candidates
from
earliest
stages
phase.
The
computational
advances
recent
years
allow
more
precise
formulation
disease
concepts,
rapid
identification,
validation
targets
suitable
therapeutic
intervention
that
can
agonize
or
antagonize
them.
Furthermore,
methods
Journal of Chemical Information and Modeling,
Год журнала:
2023,
Номер
63(10), С. 2936 - 2947
Опубликована: Май 5, 2023
pH
regulates
protein
structures
and
the
associated
functions
in
many
biological
processes
via
protonation
deprotonation
of
ionizable
side
chains
where
titration
equilibria
are
determined
by
pKa's.
To
accelerate
pH-dependent
molecular
mechanism
research
life
sciences
or
industrial
drug
designs,
fast
accurate
pKa
prediction
is
crucial.
Here
we
present
a
theoretical
data
set
PHMD549,
which
was
successfully
applied
to
four
distinct
machine
learning
methods,
including
DeepKa,
proposed
our
previous
work.
reach
valid
comparison,
EXP67S
selected
as
test
set.
Encouragingly,
DeepKa
improved
significantly
outperforms
other
state-of-the-art
except
for
constant-pH
dynamics,
utilized
create
PHMD549.
More
importantly,
reproduced
experimental
orders
acidic
dyads
five
enzyme
catalytic
sites.
Apart
from
structural
proteins,
found
applicable
intrinsically
disordered
peptides.
Further,
combination
with
solvent
exposures,
it
revealed
that
offers
most
under
challenging
circumstance
hydrogen
bonding
salt
bridge
interaction
partly
compensated
desolvation
buried
chain.
Finally,
benchmark
qualify
PHMD549
basis
future
developments
tools
driven
artificial
intelligence.
In
addition,
built
on
has
been
proven
an
efficient
predictor
thus
can
be
immediately
to,
example,
database
construction,
design,
discovery,
so
on.
