Results 101 to 110 of about 10,400,724 (310)
An atomic scale mechanism for the antimalarial action of chloroquine from density functional theory calculations [PDF]
, 2014 The X-ray crystal structures of complexes between the antimalarial drugs quinine, quinidine and halofantrine and their biological target, iron(III) ferriprotoporphyrin IX (FePPIX), have been reported in the literature (de Villiers et al. in ACS Chem Biol
Durrant, Marcus, Acharige, Anjana
core +1 more source
Golgi enzymes are retrieved from the plasma membrane to the trans‐Golgi network
FEBS Letters, EarlyView.Golgi enzymes are traditionally considered resident proteins retained within the Golgi apparatus. Here, we demonstrate that a subset transiently reaches the cell surface and is subsequently retrieved to the trans‐Golgi network via retrograde transport. Using a nanobody‐based toolkit, we uncover a dynamic trafficking cycle of several Golgi enzymes.
Dominik P. Buser, Tina Junne
wiley +1 more source
Ligand‐dependent transcriptional heterogeneity in cell cycle gene expression delays G1/S entry
FEBS Letters, EarlyView.EGF and HRG induce distinct G1/S progression programs in ErbB2‐amplified BT474 breast cancer cells. Despite activating the potent ErbB2–ErbB3 heterodimer, HRG does not accelerate cell‐cycle entry. Instead, EGF promotes earlier restriction‐point passage via ERK–FOS signaling, whereas HRG activates the AKT–MYC axis, driving transcriptional heterogeneity ...
Ririn Rahmala Febri +5 more
wiley +1 more source
Magnetic-field density-functional theory (BDFT): lessons from the adiabatic connection [PDF]
, 2017 We study the effects of magnetic fields in the context of magnetic field density-functional theory (BDFT), where the energy is a functional of the electron density p and the magnetic field B.
Tellgren, Erik +11 more
core +1 more source
Translophagy—A potential link between autophagy impairment and translational errors
FEBS Letters, EarlyView.Neurodegenerative diseases are characterised by the accumulation of abnormal proteins and protein aggregates, but their origin often remains unknown. We propose that selective autophagy removes damaged protein‐making machinery, preventing errors during protein synthesis.
Mykola V. Korolchuk +11 more
wiley +1 more source
Poisoning density functional theory with benchmark sets of difficult systems
, 2022 Large benchmark sets like GMTKN55 [Goerigk et al., Phys. Chem. Chem. Phys., 2017, 19, 32184] let us analyse the performance of density functional theory over a diverse range of systems and bonding types.
Dale, Stephen G, Gould, Tim
core +1 more source
FEBS Letters, EarlyView.Encapsulins are protein nanocompartments that play an important role in iron storage. In the Myxococcus xanthus encapsulin system, two cargo proteins called EncB and EncC contribute to iron mineralization. Here, we show that EncB and EncC generate iron‐containing minerals with distinct chemical compositions, suggesting that the composition of stored ...
Harry B. McDowell +2 more
wiley +1 more source
Density-Functional Theory and Excitation Energies
, 1985 During the past decade, the local-density (LD) approximation within density-functional (DF) theory has been the most important method for obtaining the electronic properties of realistic systems.
Almbladh, Carl-Olof, +2 more
core
Density Driven Correlations in Ensemble Density Functional Theory: Insights from Simple Excitations in Atoms [PDF]
, 2019 Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that both the Hartree-
Stefano, Pittalis, Tim, Gould
core +1 more source
Putting error bars on density functional theory
Scientific ReportsPredicting the error in density functional theory (DFT) calculations due to the choice of exchange–correlation (XC) functional is crucial to the success of DFT, but currently, there are limited options to estimate this a priori.
Simuck F. Yuk +5 more
doaj +1 more source