The crystal structure of trandolapril, C24H34N2O5: an example of the utility of raw data deposition in the powder diffraction file

The crystal structure of trandolapril has been solved by parallel tempering using the FOX software package with laboratory powder diffraction data submitted to and published in the Powder Diffraction File. Rietveld refinement was performed with the software package GSAS yielding orthorhombic lattice parameters of a = 19.7685(4), b = 15.0697(4), and c = 7.6704(2) Å (C24H34N2O5, Z = 4, space group P212121). The Rietveld refinement results were compared with density functional theory (DFT) calculations performed with CRYSTAL14. While the structures are similar, discrepancies are observed in the configuration of the octahydroindole ring between the Rietveld and DFT structures, suggesting the refined and calculated molecules are diastereomers

Domainoid: domain-oriented orthology inference

BACKGROUND: Orthology inference is normally based on full-length protein sequences. However, most proteins contain independently folding and recurring regions, domains. The domain architecture of a protein is vital for its function, and recombination events mean individual domains can have different evolutionary histories. It has previously been shown that orthologous proteins may differ in domain architecture, creating challenges for orthology inference methods operating on full-length sequences. We have developed Domainoid, a new tool aiming to overcome these challenges faced by full-length orthology methods by inferring orthology on the domain level. It employs the InParanoid algorithm on single domains separately, to infer groups of orthologous domains. RESULTS: This domain-oriented approach allows detection of discordant domain orthologs, cases where different domains on the same protein have different evolutionary histories. In addition to domain level analysis, protein level orthology based on the fraction of domains that are orthologous can be inferred. Domainoid orthology assignments were compared to those yielded by the conventional full-length approach InParanoid, and were validated in a standard benchmark. CONCLUSIONS: Our results show that domain-based orthology inference can reveal many orthologous relationships that are not found by full-length sequence approaches. AVAILABILITY: https://bitbucket.org/sonnhammergroup/domainoid/

Links between action perception and action production in 10-week-old infants

Abstract In order to understand how experience of an action alters functional brain responses to visual information, we examined the effects of reflex walking on how 10-week-old infants processed biological motion. We gave experience of the reflex walk to half the participants, and did not give this experience to the other half of the sample. The participant's electrical brain activity in response to viewing upright and inverted walking and crawling movements indicated the detection of biological motion only for that group which experience the reflex walk, as evidenced by parietal electrode greater positivity for the upright than the inverted condition. This effect was observed only for the walking stimuli. This study suggests that parietal regions are associated with the perception of biological motion even at 9–11 weeks. Further, this result strongly suggests that experience refines the perception of biological motion and that at 10 weeks of age, the link between action perception and action production is tightly woven