Results 61 to 70 of about 1,130,237 (294)

Mapping the evolution of mitochondrial complex I through structural variation

FEBS Letters, EarlyView.
Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin, Tingting Chen, James A. Letts   +2 more
wiley   +1 more source

First Principles Calculation of Elastic Properties of Solid Argon at High Pressures

, 2001
The density and the elastic stiffness coefficients of fcc solid argon at high pressures from 1 GPa up to 80 GPa are computed by first-principles pseudopotential method with plane-wave basis set and the generalized gradient approximation (GGA). The result
A.K. McMahan, B.B. Karki, B.B. Karki, D. Vanderbilt, F. Occelli, G.P. Francis, H. Shimizu, H. Shimizu, H. Shimizu, H.J. Monkhorst, I. Kwon, J. Wang, J. Wang, J.P. Perdew, J.S. Tse, K. Rosciszewski, M. Grimsditch, M.C. Payne, O.H. Nielsen, R.A. Aziz, R.M. Wentzcovitch, S.V. Sinogeikin, Toshiaki Iitaka, Toshikazu Ebisuzaki, V.F. Lotrich, V.V. Brazhkin   +25 more
core   +1 more source

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

Excitonic properties of F-centers in $\alpha$-alumina from First Principles Calculation

, 2018
We use state-of-the art GW-BSE formalism to study electronic structure and optical properties of oxygen vacancies in $\alpha$-alumina. Many body perturbation theory within GW approximation in recent years have been used extensively to study excited state
Biswas, Tathagata, Jain, Manish
core   +1 more source

First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme [PDF]

, 2012
We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is computationally demanding ...
F. García-Moliner, K. Hirose, Kikuji Hirose, L. V. Keldysh, L. V. Keldysh, S. Datta, Tomoya Ono, Yoshiyuki Egami   +7 more
core   +3 more sources

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

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

High‐Temperature Superconductivity of Thermodynamically Stable Fluorite‐Type Hydrides at Ambient Pressure

Advanced Science
Hydride superconductors have attracted significant attention, yet achieving superconductivity at ambient pressure remains a key challenge. Here, a family of high‐Tc (superconducting critical temperature, Tc) hydrides based on the fluorite‐type AXH8 ...
Hongyu Huang, Xiaoyan Yan, Min Wang, Mingyang Du, Hao Song, Zhao Liu, Defang Duan, Tian Cui, Xinmiao Wei   +8 more
doaj   +1 more source

Spin interactions in decorated graphene nanoflakes with two localized spin-1/2 entities

Materials Today Quantum
Magnetic properties of graphene nanoflakes with designed edge shapes are theoretically analyzed by means of the first-principles calculation. As a starting point, we take a nanoflake with decorated zigzag edges where no magnetism is expected. Then, it is
Toshikaze Kariyado
doaj   +1 more source