Results 61 to 70 of about 3,389,396 (288)
Scalable neural quantum states architecture for quantum chemistry
Machine Learning: Science and Technology, 2023 Variational optimization of neural-network representations of quantum states has been successfully applied to solve interacting fermionic problems. Despite rapid developments, significant scalability challenges arise when considering molecules of large ...
Tianchen Zhao +2 more
doaj +1 more source
FEBS Open Bio, EarlyView.Time‐resolved X‐ray solution scattering captures how proteins change shape in real time under near‐native conditions. This article presents a practical workflow for light‐triggered TR‐XSS experiments, from data collection to structural refinement. Using a calcium‐transporting membrane protein as an example, the approach can be broadly applied to study ...
Fatemeh Sabzian‐Molaei +3 more
wiley +1 more source
Efficient amplitude-modulated pulses for triple- to single-quantum coherence conversion in MQMAS NMR [PDF]
, 2014 We thank EPSRC (EP/E041825/1 and EP/J501542/1) for support, for the award of a studentship to H.C. We also thank the ERC (EU FP7 Consolidator Grant 614290 “EXONMR”).The conversion between multiple- and single-quantum coherences is integral to many ...
Dawson, Daniel M +5 more
core +1 more source
FEBS Open Bio, EarlyView.This protocol paper outlines methods to establish the success of a time‐resolved serial crystallographic experiment, by means of statistical analysis of timepoint data in reciprocal space and models in real space. We show how to amplify the signal from excited states to visualise structural changes in successful experiments.
Jake Hill +4 more
wiley +1 more source
Parallel quantum chemistry on noisy intermediate-scale quantum computers
Physical Review Research, 2022 A parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory (RDMFT) formulation of
Robert Schade +5 more
doaj +1 more source
FEBS Open Bio, EarlyView.The dFoCC pipeline starts with observed DED and resting‐state coordinates, which are then used to generate a library of triggered states. Correlation analysis of the calculated DED features of each candidate vs observed DED permits quantitative evaluation of candidate structural quality.
Meng Iao Fong +3 more
wiley +1 more source
NanomaterialsQuantum computing leverages the principles of quantum mechanics in novel ways to tackle complex chemistry problems that cannot be accurately addressed using traditional quantum chemistry methods.
Dominic Alfonso +3 more
doaj +1 more source
Quantum Measurement for Quantum Chemistry on a Quantum Computer
Chemical ReviewsQuantum chemistry is among the most promising applications of quantum computing, offering the potential to solve complex electronic structure problems more efficiently than classical approaches. A critical component of any quantum algorithm is the measurement step, where the desired properties are extracted from a quantum computer.
Smik Patel +3 more
openaire +3 more sources
Molecular characterization of covRS mutations in M1UK Streptococcus pyogenes
FEBS Open Bio, EarlyView.Group A Streptococcus (GAS) acquires covRS mutations driving a hypervirulent bacterial state, frequently associated with invasive disease‐like necrotizing fasciitis. We demonstrate that the newly emerged M1UK GAS lineage can also acquire these mutations.
Jarrad Pritchard +12 more
wiley +1 more source
Effect of terahertz irradiation on DNA damage repair in living cells
FEBS Open Bio, EarlyView.We investigated the effect of terahertz (THz) wave irradiation on DNA double‐strand break (DSB) repair in living cells. We found that THz irradiation enhanced DSB repair at specific frequencies, whereas heat treatment inhibited it, indicating that this effect is nonthermal and frequency‐specific.
Yuya Ueno +3 more
wiley +1 more source