Results 61 to 70 of about 1,382,098 (332)

The (Glg)ABCs of cyanobacteria: modelling of glycogen synthesis and functional divergence of glycogen synthases in Synechocystis sp. PCC 6803

FEBS Letters, EarlyView.
We reconstituted Synechocystis glycogen synthesis in vitro from purified enzymes and showed that two GlgA isoenzymes produce glycogen with different architectures: GlgA1 yields denser, highly branched glycogen, whereas GlgA2 synthesizes longer, less‐branched chains.
Kenric Lee, Dimitrios Bekiari, Sofia Doello, Karl Forchhammer   +3 more
wiley   +1 more source

Density-functional perturbation theory goes time-dependent

Atti della Accademia Peloritana dei Pericolanti : Classe di Scienze Fisiche, Matematiche e Naturali, 2008
The scope of time-dependent density-functional theory (TDDFT) is limited to the lowest portion of the spectrum of rather small systems (a few tens of atoms at most).
Gebauer, Ralph, Rocca, Dario, Baroni, Stefano   +2 more
doaj   +1 more source

Equilibrium Bond Lengths from Orbital-Free Density Functional Theory

Molecules, 2020
This work presents an investigation to model chemical bonding in various dimers based on the atomic fragment approach. The atomic fragment approach is an ab-initio, parameter-free implementation of orbital-free density functional theory which is based on
Kati Finzel
doaj   +1 more source

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, T. Oppelstrup, T. S. Carpenter, H. I. Ingólfsson, M. P. Surh, F. C. Lightstone, J. N. Glosli   +6 more
doaj   +1 more source

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

Density functional theory/time-dependent density functional theory investigations on the color-structure relationship of biopigment molecules

Journal of Chemical Research
The study of molecular derivatives of biological dyes is of great importance for the green transformation of the printing, dyeing, and textile industries. In this study, B3LYP density functional methods are used to optimize the geometric configuration of
Jing Huang, Lei Yang, Yikun Zhou, Yanjiao Chen, Qimin Liu, Wangcheng Wu   +5 more
doaj   +1 more source

Evaluation of the Feasibility of Phosphorene for Electronic DNA Sequencing Using Density Functional Theory Calculations [PDF]

, 2022
Matthew B. Henry, Mukesh Tumbapo, Kolby Wilson, Benjamin O. Tayo   +3 more
openalex   +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

Introducing a new correlation functional in density functional theory

Scientific Reports
The 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
doaj   +1 more source

Thermal Density Functional Theory in Context

, 2013
This chapter introduces thermal density functional theory, starting from the ground-state theory and assuming a background in quantum mechanics and statistical mechanics.
A. Kietzmann, A. Nagy, A. Theophilou, A.C. Cancio, A.D. Becke, A.D. Becke, C. Lee, C.A. Ullrich, C.D. Sherrill, D. Langreth, E. Engel, E. Fermi, E. Fermi, E. Gross, E.H. Lieb, F. Perrot, F. Perrot, F. Perrot, F. Schwabl, F.R. Graziani, F.W. Averill, H. Englisch, H. Englisch, H. Englisch, H. Eschrig, J. Harriman, J. Perdew, J. Perdew, J.C. Snyder, J.P. Perdew, J.P. Perdew, J.T. Chayes, K. Burke, K. Burke, K. Burke, K.U. Plagemann, K.Y. Sanbonmatsu, L. Oliveira, L.H. Thomas, M. Greiner, M. Levy, M. Levy, M. Levy, M. Reed, M.D. Knudson, N.I. Gidopoulos, O. Gunnarsson, P. Hohenberg, P.R.T. Schipper, P.R.T. Schipper, R. Jones, R. Leeuwen van, R.G. Dandrea, R.G. Parr, R.M. Dreizler, S. Atzeni, S. Pittalis, S. Root, S.G. Wang, S.V. Valone, T.R. Mattsson, V. Fock, V. Karasiev, V.V. Karasiev, V.V. Karasiev, V.V. Karasiev, W. Kohn, W. Kohn   +67 more
core   +1 more source