Results 121 to 130 of about 11,211,103 (281)
The Local Density Approximation in Density Functional Theory
, 2020 International audienceWe give the first mathematically rigorous justification of the Local Density Approximation in Density Functional Theory. We provide a quantitative estimate on the difference between the grand-canonical Levy-Lieb energy of a given ...
Lewin, Mathieu +3 more
core +1 more source
Dual native G‐quadruplex folding is associated with chromatin looping at the MYC locus
FEBS Open Bio, EarlyView.BG4‐detectable G‐quadruplex (G4) in HaCaT and NHEK keratinocytes identified folded and unfolded G4s enriched at promoters/TSSs and active enhancers, whereas unfolded G4s also overlapped weak/poised enhancers. At MYC–PVT1, 3C‐qPCR detected enhancer–promoter looping only when G4s were simultaneously folded at both regulatory elements under native ...
Dieila Giomo de Lima +7 more
wiley +1 more source
A Method for Calculating the Cohesive Force of Uniform Cohesion Soil
工程科学与技术, 2019 Cohesive force is an important mechanical parameter of cohesive soil, and the density and void ratio of soil are important factors affecting its cohesion, but the cohesion force of cohesive soil is difficult to estimate, while its density and void ratio ...
Xianghui LI +4 more
doaj
Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms. [PDF]
Chem Sci, 2022 Eeckhoudt J +6 more
europepmc +1 more source
Heterotropic regulation and negative homotropic cooperativity
FEBS Open Bio, EarlyView.We identified a structural module common to some proteins that couple negative cooperativity with heterotropic regulation, two features that rarely coexist. These proteins are ring‐like and present an ordered asymmetry whereby noncontacting subunits are symmetric, and their tertiary structure differs from that of contacting subunits.
Veronica Morea +5 more
wiley +1 more source
FEBS Open Bio, EarlyView.The presence of biotin‐binding avidin proteins in fish and their biological significance are poorly characterized. We cataloged fish avidins and demonstrate that they are widely present and evolutionarily conserved. We created avd knockout zebrafish and show that zebavidin is dispensable for development and that resistance of avd knockout embryos in ...
Anni K. Saralahti +5 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
core
Cell surface CD11c as a neutrophil aging marker molecule
FEBS Open Bio, EarlyView.Cell surface CD11chi neutrophils were more aged and had better phagocytic function than CD11c−/lo neutrophils. Transcriptomic analysis of CD11chi neutrophils and CD11c−/lo neutrophils in pediatric population showed that the most difference was seen in infants.
Sophia Koutsogiannaki +5 more
wiley +1 more source
Journal of Chemistry, 2019 Five density functionals, CAM-B3LYP, LC-ωHPBE, MN12SX, N12SX, and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular properties, chemical reactivities, and ...
Norma Flores-Holguín +2 more
doaj +1 more source
BCG vaccination potentiates oxidative phosphorylation in neonatal myeloid‐derived suppressor cells
FEBS Open Bio, EarlyView.BCG vaccination enhances oxidative phosphorylation in neonatal MDSCs, impairing their immunosuppressive function. It upregulates electron transport chain genes and mitochondrial activity, increasing ATP and oxygen consumption. Pharmacological OXPHOS inhibition partially restores suppressive capacity, confirming causality.
Yingying Chen, Hui Li
wiley +1 more source