Results 81 to 90 of about 855,474 (292)

Structural biology of ferritin nanocages

FEBS Letters, EarlyView.
Ferritin is a conserved iron‐storage protein that sequesters iron as a ferric mineral core within a nanocage, protecting cells from oxidative damage and maintaining iron homeostasis. This review discusses ferritin biology, structure, and function, and highlights recent cryo‐EM studies revealing mechanisms of ferritinophagy, cellular iron uptake, and ...
Eloise Mastrangelo, Flavio Di Pisa
wiley   +1 more source

Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb

AIP Advances, 2018
In this paper, we present the results of systematic test calculations for the electronic structure of thermoelectric material ZnSb using a first-principles full-potential all electron computational method. We used a linear combination of atomic orbitals (
Guang-Lin Zhao, Feng Gao, Diola Bagayoko
doaj   +1 more source

Transferrin receptor 1‐mediated iron uptake supports thermogenic activation in human cervical‐derived adipocytes

FEBS Letters, EarlyView.
In this study, we found that human cervical‐derived adipocytes maintain intracellular iron level by regulating the expression of iron transport‐related proteins during adrenergic stimulation. Melanotransferrin is predicted to interact with transferrin receptor 1 based on in silico analysis.
Rahaf Alrifai, Mizuki Seo, Gyath Karadsheh, Fachrur Rizal Mahendra, Máté Á Demény, Ferenc Győry, János András Mótyán, László Fésüs, Endre Kristóf, Rini Arianti   +9 more
wiley   +1 more source

Tau acetylation at K331 has limited impact on tau pathology in vivo

FEBS Letters, EarlyView.
We mapped tau post‐translational modifications in humanized MAPT knock‐in mice and in amyloid‐bearing double knock‐in mice. Acetylation within the repeat domain, particularly around K331, showed modest increases under amyloid pathology. To test functional relevance, we generated MAPTK331Q knock‐in mice.
Shoko Hashimoto, Yukio Matsuba, Mika Takahashi, Takaomi C. Saido   +3 more
wiley   +1 more source

The Best DFT Functional Is the Ensemble of Functionals

Advanced Science
The development of better density functional theory (DFT) methods is one of the most active research areas, given the importance of DFT for ubiquitous molecular and materials simulations.
Yuting Rui, Yuxinxin Chen, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral   +6 more
doaj   +1 more source

Self-interaction errors in density functional calculations of electronic transport

, 2005
All density functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for ...
A. Filippetti, A. R. Rocha, C. Toher, F. Zahid, J. P. Perdew, Kieron Burke, S. Datta, S. Sanvito, W. A. Harrison   +8 more
core   +1 more source

Structural insights into an engineered feruloyl esterase with improved MHET degrading properties

FEBS Letters, EarlyView.
A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa, Konstantinos Makryniotis, Theofani‐Iosifina Sousani, Evangelos Topakas, Vangelis Daskalakis, Maria Dimarogona   +5 more
wiley   +1 more source

Atomistic Corrective Scheme for Supercell Density Functional Theory Calculations of Charged Defects

Scientific Reports, 2017
A new method to correct formation energies of charged defects obtained by supercell density-functional calculations is presented and applied to bulk, surface, and low-dimensional systems.
Tengfei Cao, Angelo Bongiorno
doaj   +1 more source

A Finite-field Approach for $GW$ Calculations Beyond the Random Phase Approximation

, 2018
We describe a finite-field approach to compute density response functions, which allows for efficient $G_0W_0$ and $G_0W_0\Gamma_0$ calculations beyond the random phase approximation.
Galli, Giulia, Govoni, Marco, Gygi, Francois, Ma, He   +3 more
core   +1 more source

Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system

FEBS Letters, EarlyView.
Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley   +1 more source