Results 91 to 100 of about 596,267 (361)
Dynamic density functional theory of multicomponent cellular membranes
Physical Review Research, 2023 We present a continuum model trained on molecular dynamics (MD) simulations for cellular membranes composed of an arbitrary number of lipid types. The model is constructed within the formalism of dynamic density functional theory and can be extended to ...
L. G. Stanton +6 more
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FEBS Letters, EarlyView.The pyruvate generator, which causes activation of respiration by extra‐mitochondrial Ca2+, is also present and functional in rat brainstem mitochondria, as it is in other brain regions. This finding is confirmed by experiments with a fully reconstituted malate–aspartate shuttle (MAS).
Grazyna Debska‐Vielhaber +7 more
wiley +1 more source
Introducing a new correlation functional in density functional theory
Scientific ReportsThe correlation functional holds significance in density functional theory as it addresses electron–electron interactions beyond the mean-field approximation, enhancing the accuracy of total energy calculations, electronic excitations, and the prediction
Esmaeil Rahmatpour, Asghar Esmaeili
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A Study of Ultra-Low Friction in Two-Dimensional Materials using Density-Functional Theory
, 2021 Overcoming friction in any mechanical system is a universal problem in many aspects of engineering and nanotechnology. Being a dissipative force, friction reduces the efficiency of the system while adding unwanted heat and introducing wear between the ...
Kabengele, Tilas
core
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
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FEBS Letters, EarlyView.An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley +1 more source
Perspective on density functional theory
The Journal of Chemical Physics, 2012 Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science. Electronic structure problems in a dazzling variety of fields are currently being tackled.
openaire +3 more sources
Interfacial Microstructure of Neutral and Charged Polymer Brushes: A Density Functional Theory Study
, 2022 Polymer density functional theory (PDFT) is a computationally efficient and popular statistical mechanics theory of complex fluids for capturing the interfacial microstructure of grafted polymer brushes (PBs).
Jian, Jiang, Leying, Qing
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Molecular Oncology, Volume 20, Issue 6, Page 1429-1452, June 2026.Combining PTEN protein assessment and transcriptomic profiling of prostate tumors, we uncovered a network enriched in senescence and extracellular matrix (ECM) programs associated with PTEN loss and conserved in a mouse model. We show that PTEN‐deficient cells trigger paracrine remodeling of the surrounding stroma and this information could help ...
Ivana Rondon‐Lorefice +16 more
wiley +1 more source
Density-functional theory formulated in terms of functional integrals
AIP AdvancesIn a previous study, the author formulated the density functional theory in terms of functional integrals. It was valid at zero and finite temperature.
Gérald Faussurier
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