Chemical ITCrystal_structure_miningComputingContextDataChemical Sciences

FAIR data ⇌ Raw data.

https://doi.org/10.59350/whf3t-b6v86
Published in Henry Rzepa's Blog

FAIR data is increasingly accepted as a description of what research data should aspire to; **F**indable, **A**ccessible, **I**nter-operable and R e-usable, with Context added by rich metadata (and also that it should be Open). But there are two sides to data, one of which is the raw data emerging from say an instrument or software simulations and the other in which some kind of model is applied to produce semi-

References

General ChemistryCatalysis

Crystallographic Snapshot of an Arrested Intermediate in the Biomimetic Activation of CO2

https://doi.org/10.1002/anie.201407165
Published in Angewandte Chemie International Edition
Authors Sarah L. Ackermann, David J. Wolstenholme, Chris Frazee, Ghislain Deslongchamps, Sandra H. M. Riley, Andreas Decken, G. Sean McGrady

AbstractThe design of molecular catalysts that mimic the behavior of enzymes is a topical field of activity in emerging technologies, and can lead to an improved understanding of biological systems. Herein, we report how the bulky arms of the cations in [(n C4H9)4N]+[HCO3]‐ give rise to a host scaffold that emulates the substrate binding sites in carbonic anhydrase enzymes, affording a unique glimpse of an arrested intermediate in the base‐mediated binding and activation of CO2.