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A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry
(2019)
The availability of accurate full-dimensional potential energy surfaces (PESs) is a mandatory condition for efficient computer simulations of molecular systems. Much effort has been devoted to developing reliable PESs with ...
Zeitschriftenartikel
Fluorinated nanobodies for targeted molecular imaging of biological samples using nanoscale secondary ion mass spectrometry
(2019)
Molecular imaging of targeted large biomolecules has been restricted in SIMS due to the limited number of probes containing SIMS-detectable isotopes. We introduce here new 19F-containing molecules that can be conjugated ...
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PDB2INS: bridging the gap between small-molecule and macromolecular refinement
(2019)
The open-source Python program PDB2INS is designed to prepare a .ins file for refinement with SHELXL [Sheldrick (2015). Acta Cryst. C71, 3-8], taking atom coordinates and other information from a Protein Data Bank (PDB)-format ...
Zeitschriftenartikel
Effect of Adhesion and Substrate Elasticity on Neutrophil Extracellular Trap Formation
(2019)
Neutrophils are the most abundant type of white blood cells. Upon stimulation, they
are able to decondense and release their chromatin as neutrophil extracellular traps
(NETs). This process (NETosis) is part of immune ...
Zeitschriftenartikel
A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry
(2019)
The availability of accurate full-dimensional potential energy surfaces (PESs) is a mandatory condition for efficient computer simulations of molecular systems. Much effort has been devoted to developing reliable PESs with ...
Zeitschriftenartikel
Blue and Long-Wave Ultraviolet Light Induce in vitro Neutrophil Extracellular Trap (NET) Formation
(2019)
Neutrophil Extracellular Traps (NETs) are produced by neutrophilic granulocytes and consist of decondensed chromatin decorated with antimicrobial peptides. They defend the organism against intruders and are released upon ...
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Charge Storage Properties of Nanostructured Poly (3,4–ethylenedioxythiophene) Electrodes Revealed by Advanced Electrogravimetry
(2019)
PEDOT nanowires (NWs) directly grown on the conducting electrode of quartz resonators enable an advanced electrogravimetric analysis of their charge storage behavior. Electrochemical quartz crystal microbalance (EQCM) and ...
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Late-stage peptide C–H alkylation for bioorthogonal C–H activation featuring solid phase peptide synthesis
(2019)
Methods for the late-stage diversification of structurally complex peptides hold enormous potential for advances in drug discovery, agrochemistry and pharmaceutical industries. While C-H arylations emerged for peptide ...
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Organoaluminum Compounds as Catalysts for Monohydroboration of Carbodiimides
(2019)
he effectivecatalytic activity of organoaluminumcompoundsfor the monohydroboration of carbodiimideshas beendemonstrated. Twoaluminumcomplexes,2and3,weresynthesizedandcharacterized.Theefficientcatalyticperformances of ...
Zeitschriftenartikel
Magnetoelastic hybrid excitations in CeAuAl3
(2019)
Nearly a century of research has established the Born–Oppenheimer approximation as a cornerstone of condensed-matter systems, stating that the motion of the atomic nuclei and electrons may be treated separately. Interactions ...