Kira Welter

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Articles

Künstliche Intelligenz in der Proteinforschung

Nov 21, 2024 | onlinelibrary.wiley.com | Kira Welter

Literatur 1a) , , , , , , Nature 1958, 181, 662; b) , , , , , , Nature 1960, 185, 416. 2 , Science 1973, 181, 223. 3 , Mössbauer Spectroscopy in Biological Systems Proceedings 1969, 67, 22. 4 , , , , Proteins: Struct. Funct. Genet. 1995, 23, ii. 5 , Chemistry World 2020, https://www.chemistryworld.com/news/googles-ai-aces-protein-prediction-competition/4012878.article 6 , , , , , , , , , , , , , Science 2018, 262, 1140. 7 , , , , , , , , , , , , , , , , , , Nature 2020, 577, 706.
Electrochemical series for materials makes predicting oxidation states easy

Sep 25, 2024 | chemistryworld.com | Kira Welter

A new electrochemical series should offer scientists a better way to understand and predict oxidation states in materials. The team that created the series with the help of machine learning says it could help to accelerate research in areas such as batteries and materials discovery. The oxidation states of ions are essential for inferring structure–property relationships in materials. Their values depend on both the positions of nearby species and their electronic chemical potential.
Chemical ‘waves’ used to encode words as Morse code

Aug 6, 2024 | chemistryworld.com | Kira Welter

Chemical ‘waves’ can be used to encode information in a similar way to radio waves. The team behind the work, led by Stephen Fletcher from the University of Oxford, developed a controllable reaction network capable of sustained oscillations and then used it to tune the shapes of chemical waves for data transduction.1 ‘We achieved this by measuring waves of chemical concentration and seeing how different input parameters give different repeating waveforms,’ explains first author Michael Howlett.
Harnessing carbene reactivity with light

Jul 3, 2024 | chemistryworld.com | Kira Welter

Scientists in the US have used visible light to turn organic radicals into iron carbenes – attractive reactive intermediates with important applications in synthetic chemistry.1 The new approach, developed by a team working with Nobel laureate David MacMillan, overcomes safety concerns about carbene synthesis, making these compounds easier to handle in the lab.
‘Late-stage saturation’ could improve drug’s effectiveness

May 16, 2024 | chemistryworld.com | Kira Welter

A general and quick strategy for converting complex aromatic building blocks into saturated molecules with improved medicinal properties has been developed.
Non-antibiotics with antibacterial activity could help in the fight against antimicrobial resistance

Mar 25, 2024 | chemistryworld.com | Kira Welter

Many drugs that are normally used to treat non-infectious diseases like cancer, diabetes and depression can kill bacteria through modes of action that are different from those of standard antibiotics. The US-based researchers behind this finding say that it opens up new possibilities in the battle against antibiotic resistance.
Answer found for why like-charged particles sometimes attract each other

Mar 20, 2024 | chemistryworld.com | Kira Welter

Similarly charged particles have been found to sometimes attract, rather than repel each other – something that contradicts textbook expectations and has important implications for chemistry and biology.1 The new results help to solve a puzzle that has bemused scientists for the best part of a century. ‘We are taught in high school that like charges repel and this oft repeated lesson is accepted as fact,’ says Seth Fraden at Brandeis University in the US, who wasn’t involved in the study.
Watching molecular ions transform in real time

Jan 15, 2024 | chemistryworld.com | Kira Welter

The formation and structural dynamics of molecular ions in the gas phase have been monitored for the first time using high-speed electron diffraction combined with resonance-enhanced multiphoton ionisation. The new method overcomes some of the difficulties associated with exploring these chemical species, unlocking exciting opportunities in ion chemistry.
Fleeting phenomenon of water autoionisation pinned down by neural network simulations

Nov 8, 2023 | chemistryworld.com | Kira Welter

Scientists in China have combined molecular dynamics with machine learning to carry out precise nanosecond-scale simulations of water ionisation,1 shedding light on a process that has been known for over a century but was tricky to understand because the events involved are so rare and hard to follow.
Assembly theory puts chemistry centre stage to explain molecular complexity and life’s origins

Oct 13, 2023 | chemistryworld.com | James Urquhart |Philip Ball |Kira Welter |Anthony J. King

Researchers in the UK and US have formally laid out the foundations of a theory that they claim has the potential to solve the long-standing puzzle of how life arose from non-living chemicals. The team behind it says it could also help detect signatures of possible life beyond Earth, how to evolve chemicals in order to speed up discovery of new drugs and materials, or even make new life in the lab.