Structural and dynamical aspects of PEG/LiClO4 in solvent mixtures via NMR spectroscopy
Sign Up to like & getrecommendations! Published in 2019 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4867
Abstract: Motivated by the potential usefulness of polyethylene glycol (PEG)/Li+ salt mixtures in several industrial applications, we investigated the structure and dynamics of PEG/LiClO4 mixtures in D2O and its mixtures with CD3CN and DMSO‐d6, in a… read more here.
Keywords: structural dynamical; peg liclo4; dynamical aspects; spectroscopy ... See more keywords
Structural, dynamical and thermodynamic properties of CdXP2 (X = Si, Ge) from first principles
Sign Up to like & getrecommendations! Published in 2018 at "Indian Journal of Physics"
DOI: 10.1007/s12648-017-1109-9
Abstract: The structural, elastic, dynamical and thermodynamic properties of CdXP2 (X = Si, Ge) with chalcopyrite semiconductors have been calculated by using the projector augmented wave method within the generalized gradient approximation. The obtained lattice constants and elastic… read more here.
Keywords: thermodynamic properties; properties cdxp2; structural dynamical; dynamical thermodynamic ... See more keywords
Structural and dynamical characterization of the S4 state of the Kok-Joliot’s cycle by means of QM/MM Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137111
Abstract: Abstract Water oxidation occurring in oxygenic natural photosynthesis is catalyzed by the protein-cofactor complex Photosystem II. The catalytic cycle leading to the water splitting into protons, electrons and molecular oxygen, consists of five consecutive steps,… read more here.
Keywords: state; molecular dynamics; structural dynamical; dynamical characterization ... See more keywords
Structural and Dynamical Properties of Water Confined in Highly Ordered Mesoporous Silica in the Presence of Electrolytes
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.8b02182
Abstract: The structural and dynamical properties of water confined in highly ordered mesoporous silica (SBA-15) in the presence of ions having various kosmotropic properties (XCl2 with X = Ba2+, Ca2+, and Mg2+) were characterized using thermogravimetric… read more here.
Keywords: dynamical properties; presence; water; structural dynamical ... See more keywords
Structural and dynamical characteristics of flow units in metallic glasses
Sign Up to like & getrecommendations! Published in 2017 at "Scientific Reports"
DOI: 10.1038/s41598-017-11139-7
Abstract: The metallic glasses (MGs) are conjectured to be heterogeneous—their microscopic structures are embedded with localized, soft and loosely packed atomic regions, which are termed as flow units (FUs). Detailed knowledges on the structure and dynamical… read more here.
Keywords: dynamical characteristics; flow units; characteristics flow; structural dynamical ... See more keywords
Structural and dynamical determinants of a β-sheet-enriched intermediate involved in amyloid fibrillar assembly of human prion protein
Sign Up to like & getrecommendations! Published in 2022 at "Chemical Science"
DOI: 10.1039/d2sc00345g
Abstract: The conformational conversion of the cellular prion protein (PrPC) into a misfolded, aggregated and infectious scrapie isoform is associated with prion disease pathology and neurodegeneration. Despite the significant number of experimental and theoretical studies the… read more here.
Keywords: prion; structural dynamical; prion protein; huprp 231 ... See more keywords
Structural and dynamical properties of ionic liquids: a molecular dynamics study employing DL_POLY 4
Sign Up to like & getrecommendations! Published in 2019 at "Molecular Simulation"
DOI: 10.1080/08927022.2019.1651931
Abstract: ABSTRACT Molecular dynamics simulations are often used to study the structures and dynamics of ionic liquids. Here, we have simulated three ionic liquids, trihexyl(tetradecyl)-phosphonium chloride [P66614][Cl], 1-butyl-3-methylimidazolium acecate [BMIm][Oac] and 1-ethyl-3-methylimidazolium dicyanamide, [EMIm][DCA] in a… read more here.
Keywords: dynamical properties; liquids molecular; molecular dynamics; structural dynamical ... See more keywords
First-principles investigation of the structural, dynamical, electronic, and elastic properties of WGe2 and W5Ge3
Sign Up to like & getrecommendations! Published in 2020 at "Philosophical Magazine"
DOI: 10.1080/14786435.2020.1715502
Abstract: ABSTRACT We have investigated the structural, dynamical, elastic, and electronic properties of WGe2 and W5Ge3 compounds in different phases. We have considered the C11b (tetragonal, space group I4/mmm) and C23 (orthorhombic, space group Pnma) strukturbericht… read more here.
Keywords: wge2 w5ge3; space group; structural dynamical; properties wge2 ... See more keywords
All-Atom Simulations Uncover Structural and Dynamical Properties of STING Proteins in the Membrane System
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical information and modeling"
DOI: 10.26434/chemrxiv-2022-99ww3
Abstract: Recent studies have shown that the stimulator of interferon gene (STING) protein plays a central role in the immune system by facilitating the production of type I interferons in cells. The STING signaling pathway is… read more here.
Keywords: system; structural dynamical; ligand; membrane system ... See more keywords