Scientific News #4 - Computer-Driven Research Edition

mountain.phil28 (59)in #science • 7 years ago

Scientific News #4

Topic #10: Computer-Driven Research in 2017

If you take a look at the scientific progress that was made possible by new computer technologies in the last year alone, you will be stunned! The technologies of machine learning and quantum computers have allowed amazing advances. All the works presented here are only a very small fraction of the whole and even these can just be briefly mentioned:

Machine learning is based one a larg set of data, from which the computer is able to "learn" by itself. Using this technology Baker and co-workers managed to determine the 3D-conformations of 600 families of proteins for which structures had been unknown so far!

Illustration taken from Ref.

A huge international team of researches around P. Meyer challenged the task to predict a compound's scent just based on its structure! In order to master this challenge, which was previously regarded as impossible, they too relied on machine learning and have been surprisingly successful.
Parallel to the progress with conventional computers, there were notable successes with quantum computers. Researchers at IBM have reached a milestone in this area, as they calculated the energetic ground-states of lithium hydride and beryllium hydride using a 7-qubit quantum computer. These were the first quantum computing based calculations of molecules containing atoms larger than H or He!

Now, that computer-driven research has impressively flexed its' muscles this year, large chemical companies are also investing in cooperations with IT companies in order to benefit from these technologies. This includes BASF and Dow Chemicals as well as the computer giants IBM and Hewlett Packard Enterprise as their partners.

It is believed that future sophisticated quantum computers might be able to compute special properties of complex molecules, which conventional computers are not capable of. However, this must first prove true. We will see, what 2018 will bring.

References:
S. Ovchinnikov, D. Baker et al. Science, 2017, 355 (6322), pp. 294-298
A. Keller, P. Meyer et al. Science, 2017, 355 (6327), pp. 820-826
A. Kandala, J. M. Gambetta et al. Nature, 2017, 549, pp. 242-246
open source review articles:
M. Jacoby: Computer-Driven Research reached new milestones, C&EN, 2017, online
E. K. Wilson Computer predicts molecules' scent from their structures C&EN, 2017, online

Topic #11: Arsenic in mother's milk

At the University of Graz in Austria, breast milk of Norwegian women was tested for arsenic by the group of Prof. Francesconi. To separate the arsenic species they utilized the power of High Performance Liquid Chromatography (short HPLC). The identification and quantification of the separated arsenic species was subsequently achieved by elemental and molecular mass spectrometry. It turned out that the greatest part of As in breast milk rises from fat-soluble arsenic lipids. One likely source for these compounds is fish!

The shown compounds were found in human milk by HPLC-ESMS - Image taken from Ref.

Arsenic lipids are thought to cross the blood-brain barrier and furthermore they are suspected to disturb neuronal networks! This is a problem of particular importance for developing brains and definitely needs further investigation.

For those who are wondering why they have done their work with Norwegian breast milk:
"This work was funded by a grant from the Norwegian Research Council, under NEVRONOR Program Grant Agreement 226402" - Ref.

Reference:
M. Stiboller, K. Francesconi, et al. Arsenolipids Detected in the Milk of Nursing Mothers, Environ. Sci. Technol. Lett., 2017, 4 (7), pp. 273-279

Topic #12: Cofactor SAM - more functions than expected

S-Adenosyl-methionin

The cofactor S-adenosylmethionine (short: SAM) is used by bacteria to synthesize auto-inducing signaling substances. SAM was previously not known as a building block for non-ribosomal peptide synthetase (NRPS). As the group of E. P. Balskus has now shown the Colibactin biosynthesis contains an unusual NRPS module that uses SAM for amide bond formation and subsequent cyclopropanation.

Colibactin is a bacterial genotoxn of uncertain structure. Genetic studies in combination with metabolomic studies suggest a previously unknown biosynthetic pathway leading to the formation of cyclopropanes. It is believed that this cyclopropane moiety is responsible for the genotoxicity of colibactin.

With this work, the complete elucidation of the elusive Colibactin biosynthesis has come a step closer.

Reference:
L. Zha, E. P. Balskus et al. Colibactin Assembly Line Enzymes Use S-Adenosylmethionine to Build a Cyclopropane Ring, Nat. Chem. Bio., 2017, 13 (10), pp. 1063-1065

Economic-scientific Notes

In the United States the pharmaceutical company Gilead acquired the biotech company Kite for 11.9 billion US dollars. Sor far, Gilead has mainly focused on infectious diseases such as HIV and hepatitis. But now therefore this acquisition gave them access to the oncology market. Kite is trying to tackle cancer via immunotherapy and already has a promising product candidate against the Non-Hodgkin lymphoma. After the approval in the US, it shall be approved in Europe in 2018. - Ref.

Lanxess, a specialty chemicals company, plans to close the Ankerweg site in Amsterdam due to a lack of competitiveness. They have acquired this site through the acquisition of Chemutra. There the company produces basic oils for lubricants and active ingredients on behalf of a customer from the agrochemical industry. - Ref.

For previously presented topics have a look at:

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mountain.phil28

#chemistry #steemstem #technology #health