forthcoming articles

Fragment-based active site exploration of urethanases to elucidate polyurethane binding and cleavage

This article presents a systematic structural curation of all deposited GSK3β crystal structures to map its conformational ensemble, revealing eight distinct conformational states.

Crystal structures of SARS-CoV-2 main protease (M^pro) and its complex with PBI-0451 expand the conformational landscape of M^pro and offer structural guidance for the design of M^pro-targeted antiviral drugs.

Cryo-EM analysis of a size-exclusion chromatography fraction initially attributed to an oligomeric form of a recombinant OGFOD1 protein expressed in Escherichia coli instead revealed three endogenous E. coli proteins: ArnA, GTP cyclohydrolase I and glycerol dehydrogenase. The three protein assemblies had comparable predicted hydrodynamic radii, which plausibly explained their partial coelution during size-exclusion chromatography, indicating that rigid, symmetric endogenous complexes can dominate heterogeneous cryo-EM datasets and highlighting the value of systematic analysis of off-target particle populations.

Artificial intelligence (AI)-assisted development can significantly reduce the effort of coding scientific tools and software. At the same time, the approach requires detailed oversight, as well as domain knowledge and codebase expertise. The conditions under which AI assistance is reliable, the kinds of mistakes coding LLMs can make and why expert judgment is necessary are examined through the example of developing a new CIF file parser that focuses particularly on speed of execution.