Results 61 to 70 of about 958,961 (292)

Phosphatidylinositol 4‐kinase as a target of pathogens—friend or foe?

FEBS Letters, EarlyView.
This graphical summary illustrates the roles of phosphatidylinositol 4‐kinases (PI4Ks). PI4Ks regulate key cellular processes and can be hijacked by pathogens, such as viruses, bacteria and parasites, to support their intracellular replication. Their dual role as essential host enzymes and pathogen cofactors makes them promising drug targets.
Ana C. Mendes, Guilherme M. Azevedo, Amanda P. Barcellos, Diana Bahia   +3 more
wiley   +1 more source

Effects of Transition Metal Substituents on Interfacial and Electronic Structure of CH₃NH₃PbI₃/TiO₂ Interface: A First-Principles Comparative Study

Nanomaterials, 2019
To evaluate the influence of transition metal substituents on the characteristics of CH3NH3PbI3/TiO2, we investigated the geometrical and electronic properties of transition metal-substituted CH3NH3PbI3/TiO2 by first-principles calculations.
Yao Guo, Yuanbin Xue, Xianchang Li, Chengbo Li, Haixiang Song, Yongsheng Niu, Hu Liu, Xianmin Mai, Jiaoxia Zhang, Zhanhu Guo   +9 more
doaj   +1 more source

First-principles Calculations of Engineered Surface Spin Structures

, 2010
The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory.
B. A. Jones, B. Barbara, Chiung-Yuan Lin, R. F. W. Bader   +3 more
core   +1 more source

First-principles calculations of Fe on GaAs(100) [PDF]

Physical Review B, 2003
9 pages, 14 figures, submitted to ...
Mirbt, S., Sanyal, B., Isheden, C., Johansson, B.   +3 more
openaire   +2 more sources

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source

Atomic-level insights into the initial oxidation mechanism of high-entropy diborides by first-principles calculations

Journal of Materiomics
Understanding the initial oxidation mechanism is critical for studying the oxidation resistance of high-entropy diborides. However, related studies are scarce. Herein, the initial oxidation mechanism of (Zr0.25Ti0.25Nb0.25Ta0.25)B2 high-entropy diborides
Yiwen Liu, Hulei Yu, Hong Meng, Yanhui Chu   +3 more
doaj   +1 more source

Liquid state properties from first principles DFT calculations: Static properties

, 2010
In order to test the Vibration-Transit (V-T) theory of liquid dynamics, ab initio density functional theory (DFT) calculations of thermodynamic properties of Na and Cu are performed and compared with experimental data.
D. C. Wallace, Duane C. Wallace, Eric D. Chisolm, Erik Holmström, G. Simmons, Giulia De Lorenzi-Venneri, H. Schober, M. Born, N. W. Ashcroft, Nicolas Bock, R. Hultgren, Raquel Lizárraga, T. Iida, Travis B. Peery, Y. S. Trelin   +14 more
core   +1 more source

Alternative first-principles calculation of entropy for liquids

Physical Review E, 2016
We present an alternative method for interpreting the velocity autocorrelation function (VACF) of a fluid with application to extracting the entropy in a manner similar to the methods developed by Lin et al. [J. Chem. Phys. 119, 11792 (2003)]JCPSA60021-960610.1063/1.1624057 and improved upon by Desjarlais [Phys. Rev.
Edmund R, Meyer, Christopher, Ticknor, Joel D, Kress, Lee A, Collins   +3 more
openaire   +3 more sources

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

First-principles calculations of quantum transitions at local centers

Optical Materials: X, 2020
Fundamental quantum transitions at local centers are the basis for numerous technologies, including LED, laser, photodetection, and quantum computing.
Mao-Hua Du, Fernando A. Reboredo
doaj   +1 more source