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We consider finite-size and temperature effects on the structure of model AuN clusters (30 ≤ N ≤ 147) bound by the Gupta potential. Equilibrium behaviour is examined in the harmonic superposition approximation, and the size-dependent melting temperature is also bracketed using molecular dynamics simulations. We identify structural transitions between distinctly different morphologies, characterised by various defect features. Reentrant behaviour and trends with respect to cluster size and temperature are discussed in detail. For N = 55, 85, and 147 we visualise the topography of the underlying potential energy landscape using disconnectivity graphs, colour-coded by the cluster morphology; and we use discrete path sampling to characterise the rearrangement mechanisms between competing structures separated by high energy barriers (up to 1 eV). The fastest transition pathways generally involve metastable states with multiple fivefold disclinations and/or a high degree of amorphisation, indicative of melting. For N = 55 we find that reoptimising low-lying minima using density functional theory (DFT) alters their energetic ordering and produces a new putative global minimum at the DFT level; however, the equilibrium structure predicted by the Gupta potential at room temperature is consistent with previous experiments.
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A novel gold-catalyzed C-glycosylation has been developed to gain access to α,(Z)-selective C-vinyl glycosides, starting from readily available glycals and propargylic carboxylate. This reaction invo...
Understanding the relationship between the sequence, structure, binding energy, binding kinetics and binding thermodynamics of protein-protein interactions is crucial to understanding cellular signali...
Genome rearrangements are mutations that change the gene content of a genome or the arrangement of the genes on a genome. Several years of research on genome rearrangements have established different ...
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Head and neck cancer (HNC) is the sixth most common malignancy worldwide, causing more than 379,000 deaths in 2015 notwithstanding the breakthrough in cancer screening and medical treatmen...
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The complexity of cancer patients' symptoms and health problems constitutes considerable distress and burden for patients and their family caregivers. To help them manage the illness effec...
DNA sequences, in cells of the T-lymphocyte lineage, that code for T-cell receptors. The TcR genes are formed by somatic rearrangement (see GENE REARRANGEMENT, T-LYMPHOCYTE and its children) of germline gene segments, and resemble Ig genes in their mechanisms of diversity generation and expression.
Unstable isotopes of gold that decay or disintegrate emitting radiation. Au 185-196, 198-201, and 203 are radioactive gold isotopes.
Stable gold atoms that have the same atomic number as the element gold, but differ in atomic weight. Au-197 is a stable isotope.
A suspension of metallic gold particles.
Inorganic compounds that contain gold as an integral part of the molecule.