Results 71 to 80 of about 20,004,569 (303)
Leucine‐rich glioma inactivated 1 (LGI1) is a ganglioside‐binding protein
FEBS Letters, EarlyView.Neuronal hyperexcitability associated with a decrease/absence of the extracellular protein LGI1 has been suggested to be primarily due to the downregulation of Kv1 channel expression. The molecular mechanisms underlying this decrease have not yet been elucidated.
Kévin Debreux +7 more
wiley +1 more source
Excited-state dynamics of molecules with classically driven trajectories and Gaussians
, 2019 Simulating the dynamics of a molecule initiated in an excited electronic state constitutes a rather challenging task for theoretical and computational chemistry, as such dynamics leads to a strong coupling between nuclear motion and electronic states ...
Lea M. Ibele (7436855) +2 more
core +1 more source
A new energy transfer channel from carotenoids to chlorophylls in purple bacteria
Nature Communications, 2017 Carotenoids harvest energy from light and transfer it to chlorophylls during photosynthesis. Here, Feng et al. perform ab initio calculations on excited-state dynamics and simulated 2D electronic spectrum of carotenoids, supporting the existence of a new
Jin Feng +7 more
doaj +1 more source
Advanced Science, 2022 V–VI antimony chalcogenide semiconductors have shown exciting potentials for thin film photovoltaic applications. However, their solar cell efficiencies are strongly hampered by anomalously large voltage loss (>0.6 V), whose origin remains controversial ...
Weijian Tao +9 more
doaj +1 more source
Molecular Oncology, EarlyView.We identify USP29 as the only DUB mirroring CA9 expression, a marker of hypoxia and HIF pathway activation associated with PCA aggressiveness. USP29 stabilizes HIF‐1α and HIF‐2α via a noncanonical mechanism that is independent of PHD/pVHL activity yet relies on proteasomal regulation, establishing USP29 as a previously unrecognized regulator of hypoxic
Amelie S Schober +16 more
wiley +1 more source
On the Simulation of Photoreactions Using Restricted Open-Shell Kohn–Sham Theory
MoleculesIt is a well-established standard to describe ground-state chemical reactions at an ab initio level of multi-electron theory. Fast reactions can be directly simulated.
Ralf Büchel +4 more
doaj +1 more source
Molecular Oncology, EarlyView.Drug resistance limits treatment success in a subset of lung cancers driven by ROS1 gene alterations. Using patient‐derived cells and computer simulations, we studied three key mutations and how they affect five targeted drugs. The mutations reduced drug effectiveness in different ways by altering protein structure and behavior.
Farhan Ul Haq +8 more
wiley +1 more source
Nonadiabatic Excited-State Dynamics with Machine Learning [PDF]
The Journal of Physical Chemistry Letters, 2018 We show that machine learning (ML) can be used to accurately reproduce nonadiabatic excited-state dynamics with decoherence-corrected fewest switches surface hopping in a 1-D model system. We propose to use ML to significantly reduce the simulation time of realistic, high-dimensional systems with good reproduction of observables obtained from reference
Pavlo O. Dral +2 more
openaire +4 more sources
Excited-State Dynamics of Cofacial Pacman Porphyrins
, 2016 Cofacial palladium(II) bisporphyrins anchored by xanthene [Pd2(DPX)] and dibenzofuran [Pd2(DPD)] pillars were prepared, and the dynamics of their triplet excited states were investigated. The phosphorescence quantum yield [Φp = 4.59(121) × 10-3 in CH2Cl2]
Scott D. Carpenter (2965329) +4 more
core +2 more sources
Ultrafast optical modulation of vibrational strong coupling in ReCl(CO)3(2,2-bipyridine)
NanophotonicsPolaritons – hybrid light-matter states formed from the strong coupling of a bright molecular transition with a confined photonic mode – may offer new opportunities for optical control of molecular behavior.
Chen Liying +3 more
doaj +1 more source