Results 101 to 110 of about 6,241,670 (306)
Theoretical studies on the all-anti zigzag geometries of perfluoro-n-alkyl chains [PDF]
, 2010 Theoretical investigations were conducted on the gas phase all-anti zigzag geometries of C~3~ through C~7~ perfluoro-n-alkanes and the perfluoro-n-octanoate anion using various semiempirical, density functional theory, and composite method approaches ...
Sierra Rayne, Kaya Forest
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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
Exponential integrators in time-dependent density-functional calculations
Physical Review E, 2017 The integrating factor and exponential time differencing methods are implemented and tested for solving the time-dependent Kohn--Sham equations. Popular time propagation methods used in physics, as well as other robust numerical approaches, are compared to these exponential integrator methods in order to judge the relative merit of the computational ...
Kidd, Daniel +2 more
openaire +4 more sources
Emerging experimental and computational methods for studying redox‐regulated structural transitions
FEBS Letters, EarlyView.Redox reactions can reshape proteins and alter how they behave in cells, with important consequences for health and disease. This review explores emerging experimental and computational approaches for discovering these redox‐sensitive protein switches, revealing their structural effects, and predicting their behavior, opening new opportunities to ...
Tasneem Rass +2 more
wiley +1 more source
CrystalsIn this paper, the electronic structures of rare earth (Nd, Er)-doped MgO were investigated using density functional theory (DFT), with Hubbard on-site corrections (Ueff) applied to rare earth elements. Li was considered a co-dopant.
Yanfeng Zhao +2 more
doaj +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
, 2007 The interaction of bare graphene nanoribbons (GNRs) was investigated by ab initio density functional theory calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA).
Smith, S.C., Du, A.J., Lu, G.Q.
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Meta-GGA Density Functional Calculations on Atoms with Spherically Symmetric Densities in the Finite Element Formalism. [PDF]
J Chem Theory Comput, 2023 Lehtola S.
europepmc +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
Development of non-local density functional methods [PDF]
, 2008 Density functional theory (DFT) is a popular approach to solving the many-electron Schrödinger equation, in order to investigate the properties of matter from first principles.
Jochym, Dominik Bogdan
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