Physical review. A/Physical review, A, Journal Year: 2025, Volume and Issue: 111(4)
Published: April 7, 2025
Language: Английский
Physical Review Letters, Journal Year: 2024, Volume and Issue: 133(25)
Published: Dec. 17, 2024
The phase estimation algorithm is crucial for computing the ground-state energy of a molecular electronic Hamiltonian on quantum computer. Its efficiency depends overlap between Hamiltonian’s ground state and an initial state, which tends to decay exponentially with system size. We showcase practical orbital optimization scheme alleviate this issue. Applying our method four iron-sulfur molecules, we achieve notable enhancement, up 2 orders magnitude, compared localized orbitals. Furthermore, approach yields improved overlaps in cytochrome P450 enzyme models. Published by American Physical Society 2024
Language: Английский
Citations
6
Journal of the American Medical Informatics Association, Journal Year: 2024, Volume and Issue: 31(8), P. 1774 - 1784
Published: June 27, 2024
Abstract Objectives To introduce quantum computing technologies as a tool for biomedical research and highlight future applications within healthcare, focusing on its capabilities, benefits, limitations. Target Audience Investigators seeking to explore create quantum-based healthcare research. Scope Quantum requires specialized hardware, known processing units, that use bits (qubits) instead of classical perform computations. This article will cover (1) proposed where offers advantages in biomedicine; (2) an introduction how computers operate, tailored researchers; (3) recent progress has expanded access computing; (4) challenges, opportunities, solutions integrate applications.
Language: Английский
Citations
4
Expert Opinion on Drug Discovery, Journal Year: 2024, Volume and Issue: 19(10), P. 1259 - 1279
Published: Aug. 6, 2024
Molecular Dynamics (MD) simulations can support mechanism-based drug design. Indeed, MD by capturing biomolecule motions at finite temperatures reveal hidden binding sites, accurately predict drug-binding poses, and estimate the thermodynamics kinetics, crucial information for discovery campaigns. Small-Guanosine Triphosphate Phosphohydrolases (GTPases) regulate a cascade of signaling events, that affect most cellular processes. Their deregulation is linked to several diseases, making them appealing targets. The broad roles small-GTPases in processes recent approval covalent KRas inhibitor as an anticancer agent renewed interest targeting small-GTPase with small molecules.
Language: Английский
Citations
4
Quantum, Journal Year: 2025, Volume and Issue: 9, P. 1597 - 1597
Published: Jan. 15, 2025
In
this
work,
we
consider
a
fundamental
task
in
quantum
many-body
physics
–
finding
and
learning
ground
states
of
Hamiltonians
their
properties.
Recent
works
have
studied
the
predicting
state
expectation
value
sums
geometrically
local
observables
by
from
data.
For
short-range
gapped
Hamiltonians,
sample
complexity
that
is
logarithmic
number
qubits
quasipolynomial
error
was
obtained.
Here
extend
these
results
beyond
requirements
on
both
observables,
motivated
relevance
long-range
interactions
molecular
atomic
systems.
decaying
as
power
law
with
exponent
greater
than
twice
dimension
system,
recover
same
efficient
scaling
respect
to
qubits,
but
dependence
worsens
exponential.
Further,
show
algorithms
equivariant
under
automorphism
group
interaction
hypergraph
achieve
reduction,
leading
particular
constant
samples
for
systems
periodic
boundary
conditions.
We
demonstrate
practice
DMRG
simulations
Language: Английский
Citations
0
Elsevier eBooks, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 22
Published: Jan. 1, 2025
Language: Английский
Citations
0
Journal of Condensed Matter, Journal Year: 2025, Volume and Issue: 2(02), P. 1 - 5
Published: March 3, 2025
Quantum computers generally need to operate under more regulated physical condition than classical computer because of quantum mechanics. Classical uses bits and use qubits. According IBM, “Groups quits in superposition can create complex, multidimensional computational spaces” that enable complex calculations. algorithms like Shor’s Grover’s run significantly faster various for computer. entanglement offers fascinating opportunities enhancing AI through improved efficiency. But practical implementation remains challenging due technical limitations the further research field machine learning. This article provides a brief overview different computing methods.
Language: Английский
Citations
0
International Journal of Parallel Emergent and Distributed Systems, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 20
Published: March 4, 2025
Language: Английский
Citations
0
Drug Discovery Today, Journal Year: 2025, Volume and Issue: unknown, P. 104323 - 104323
Published: March 1, 2025
Language: Английский
Citations
0
Chem, Journal Year: 2025, Volume and Issue: unknown, P. 102480 - 102480
Published: March 1, 2025
Language: Английский
Citations
0
Elsevier eBooks, Journal Year: 2025, Volume and Issue: unknown, P. 411 - 435
Published: Jan. 1, 2025
Language: Английский
Citations
0