ABSTRACT
As the search for functionalized materials for CO2 capture continues, the role of theoretical chemistry is becoming more and more central. In this work, a strategy is proposed where ab initio calculations are compared and validated by adsorption microcalorimetry experiments for a series of, so far unexplored, functionalized SBA-15 silicas with different spacers (aryl, alkyl) and terminal functions (N3, NO2). This validation then permitted to propose the use of a nitro-indole surface functionality. After synthesis of such a material the predictions were confirmed by experiment. This confirms that it is possible to fine-tune CO2-functional interactions at energies much lower than those observed with amine species.
ABSTRACT
As genome sequencing outstrips the rate of high-quality, low-throughput biochemical and genetic experimentation, accurate annotation of protein function becomes a bottleneck in the progress of the biomolecular sciences. Most gene products are now annotated by homology, in which an experimentally determined function is applied to a similar sequence. This procedure becomes error-prone between more divergent sequences and can contaminate biomolecular databases. Here, we propose a computational method of assignment of function, termed Generalized Functional Linkages (GFL), that combines nonhomology-based methods with other types of data. Functional linkages describe pairwise relationships between proteins that work together to perform a biological task. GFL provides a Bayesian framework that improves annotation by arbitrating a competition among biological process annotations to best describe the target protein. GFL addresses the unequal strengths of functional linkages among proteins, the quality of existing annotations, and the similarity among them while incorporating available knowledge about the cellular location or individual molecular function of the target protein. We demonstrate GFL with functional linkages defined by an algorithm known as zorch that quantifies connectivity in protein-protein interaction networks. Even when using proteins linked only by indirect or high-throughput interactions, GFL predicts the biological processes of many proteins in Saccharomyces cerevisiae, improving the accuracy of annotation by 20% over majority voting.
Subject(s)
Proteins/chemistry , AlgorithmsABSTRACT
PURPOSE: To describe a case of intraoperative passive regurgitation where the ProSeal laryngeal mask airway (PLMA) successfully protected the airway from the respiratory tract. CLINICAL FEATURES: A 32-yr-old man was electively scheduled for change of dressings and application of plaster of Paris to both legs. A size 5 PLMA was inserted on the first attempt and the patient allowed to breathe spontaneously. Twenty-five minutes into the procedure brown fluid was noticed in the drainage tube of the mask. There was no change in respiratory pattern nor any evidence of coughing retching or vomiting. Twenty-five millilitres of fluid were suctioned out of the tube which tested positive for acid. The PLMA was left in place and the procedure continued uneventfully. After removal of the mask pH testing showed the dorsum of the mask to have a pH of 7 and the ventrum/bowl of the mask to be dry with a pH of 7. The patient had no respiratory symptoms in the recovery room and the postoperative course was uneventful. CONCLUSIONS: This case illustrates that passive regurgitation can occur unexpectedly intraoperatively and shows that the PLMA can protect the airway during such an event by allowing the regurgitated fluid to pass up the drainage tube without leaking into the glottis.
