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About the Cover:
RNA sequence to structure prediction: Large language model multihead attention guides RNA folding into functional structures. View the article.
RNA sequence to structure prediction: Large language model multihead attention guides RNA folding into functional structures. View the article.
The inside cover picture shows the optimization of a small-molecule inhibitor of Arp2/3 complex, a seven-subunit 225 kD protein that nucleates branched actin filaments. The X-ray structure of the complex bound to a known inhibitor, CK-666, was solved, and computational, synthetic, and biochemical methods were used to generate a novel inhibitor with improved potency—an important tool compound for dissecting the cellular functions of Arp2/3 complex. For more details, see the Full Paper by Baggett, Cournia et al. on p. 1286 ff.
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Evi performs cell-based in vitro assays
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The Biomedical Research Foundation of the Academy of Athens
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About the Cover:
Relative binding free energy (RBFE) calculations using all-atom molecular dynamics simulations can be used to compute differences in affinity between related molecules binding to a target of interest. A closed thermodynamic cycle ensures that alchemical perturbations between related molecules (horizontal arrows, caffeine, and a caffeine derivative) in the solvent and protein-bound states is equivalent to the difference in binding free energy between the two molecules (vertical arrows). Shown here in the foreground is the adenosine A2A receptor, a membrane-bound GPCR. |
