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Blind prediction exercise on modeling of PHWR fuel at extended burnup
Abstract A blind prediction exercise was organised on Indian Pressurised Heavy Water Reactor (PHWR) fuel to investigate the predictive capability of existing codes for their application at extendedExpand
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Identification of a Novel Inhibitor of Dengue Virus Protease through Use of a Virtual Screening Drug Discovery Web Portal
TLDR
We report the discovery of a novel small-molecule inhibitor of the dengue virus (DENV) protease (NS2B-NS3pro) using a newly constructed Web-based portal (DrugDiscovery@TACC) for structure-based virtual screening. Expand
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Discovery and Mechanistic Study of a Novel Human-Stimulator-of-Interferon-Genes Agonist.
Stimulator of interferon genes (STING) is an integral ER-membrane protein that can be activated by 2'3'-cGAMP synthesized by cyclic guanosine monophosphate-adenosine monophosphate synthase (cGAS)Expand
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Vibrational predissociation spectroscopy and theory of Ar-tagged, protonated Imidazole (Im) Im1–3H+·Ar clusters
Abstract We report vibrational predissociation spectra and theoretical analysis of the Ar-tagged cluster ions of imidazole, Im 1–3 H + ·Ar. The frequencies of the external N–H stretches are observedExpand
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Modeling energy landscapes of proton motion in nonaqueous, tethered proton wires.
We have modeled structures and energetics of anhydrous proton-conducting wires: tethered hydrogen-bonded chains of the form ···HX···HX···HX···, with functional groups HX = imidazole, triazole, andExpand
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CpAMs induce assembly of HBV capsids with altered electrophoresis mobility: Implications for mechanism of inhibiting pgRNA packaging
&NA; Native agarose gel electrophoresis‐based particle gel assay has been commonly used for examination of hepatitis B virus (HBV) capsid assembly and pregenomic RNA encapsidation in HBV replicatingExpand
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Modeling nonaqueous proton wires built from helical peptides: biased proton transfer driven by helical dipoles.
We report gas-phase electronic structure calculations on helical peptides that act as scaffolds for imidazole-based hydrogen-bonding networks (proton wires). We have modeled various 21-residueExpand
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Modeling Proton Jumps in HY Zeolite: Effects of Acid Site Heterogeneity
We have computed the total mean rate coefficient for proton transfer in bare H-Y zeolite, for comparison with NMR experiments and previous calculations. We computed proton-transfer energies usingExpand
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Importance of dynamic hydrogen bonds and reorientation barriers in proton transport.
The dynamic nature of hydrogen bonds in phenolic polymers, where the hydrogen bond donor/acceptor reorientation can occur in a single site, presents lower barriers for proton transport.
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Measurement of fission gas release, internal pressure and cladding creep rate in the fuel pins of PHWR bundle of normal discharge burnup
Abstract Fuel pins of a Pressurised Heavy Water Reactor (PHWR) fuel bundle discharged from Narora Atomic Power Station unit #1 after attaining a fuel burnup of 7528 MWd/tU have been subjected to twoExpand
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