Results 51 to 60 of about 6,717,903 (305)
Density Functional Theory Calculation
, 2023 Density functional theory (DFT) is a computational quantum mechanical modeling used in physics, chemistry, and materials science to evaluate the electronic structure (or nuclear structure, principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
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Density Functional Theory calculations for all the druggable molecules.
, 2018 Density Functional Theory calculations for all the druggable molecules.
Karthikeyan Muthusamy (819667) +1 more
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Therapeutic Apheresis and Dialysis, EarlyView.ABSTRACT Introduction Hyperlipidemia is a major risk factor for atherosclerotic cardiovascular disease (ASCVD). Although statins are the cornerstone of lipid‐lowering therapy, their use may be limited in some patients by adverse effects. This study evaluated the possible impact of non‐drug treatment using double‐filtration plasmapheresis (DFPP) on CD14+
Yun Cheng +3 more
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DENSITY-FUNCTIONAL CALCULATIONS FOR Ce, Th, AND Pu METALS AND ALLOYS
Condensed Matter Physics, 2004 The phase diagrams of Ce, Th, and Pu metals have been studied by means of density-functional theory (DFT). In addition to these metals, the phase stability of Ce-Th and Pu-Am alloys has been also investigated from first-principles calculations.
A.Landa, P.Söderlind
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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
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MoleculesTri-metallofullerenes, specifically M3@C80 where M denotes rare-earth metal elements, are molecules that possess intriguing magnetic properties. Typically, only one metal element is involved in a given tri-metallofullerene molecule.
Yabei Wu, Zhonghao Zhou, Zhiyong Wang
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Density-functional calculations of magnetoplasmons in quantum rings [PDF]
Physical Review B, 1999 We have studied the structure and dipole charge-density response of nanorings as a function of the magnetic field using local-spin-density-functional theory. Two small rings consisting of 12 and 22 electrons confined by a positively charged background are used to represent the cases of narrow and wide rings.
Emperador, Agustí +4 more
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FEBS Letters, EarlyView.Ascidian Ciona larvae initially show strong clockwise tail twisting, which is largely corrected during development. However, a small residual twist remains. This study shows that organized helical myofibrils in tail muscles mechanically stabilize this residual asymmetry, preventing complete restoration of bilateral symmetry and revealing how embryos ...
Yuki S. Kogure +3 more
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Density Functional Theory Calculations and Infrared Spectral Analysis of Lignin
MoleculesLignin is one of the building blocks of plant cell walls, and the study of the spectral characterization of its cleavage process can help to monitor the production and reuse of straw after decay. In this paper, four theoretical model structures of lignin
Zhuang Miao +8 more
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FEBS Letters, EarlyView.We present robust protocols for the preparation of supported lipid bilayers (SLBs) incorporating either Salmonella smooth LPS or outer membrane vesicles (OMVs). We use a combination of quartz crystal microbalance with dissipation (QCM‐D) and fluorescence microscopy to both characterize the SLBs of various compositions and to probe their interactions ...
Hudson P. Pace +6 more
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