Dubbed the chemical’ Reactome,’ the system is claimed to be trained using a dataset that includes 39,000 pharmaceutically relevant reactions.
The innovative system merges automated experiments with AI, offering accelerated insights into chemical interactions for a quicker drug design process.
Using #AI to define the chemical “reactome”—the important functional sites in small molecules.
High-throughput experimentation (HTE) has great utility for chemical synthesis. However, robust interpretation of high-throughput data remains a challenge. Now, a flexible analyser has been developed on the basis of a machine learning-statistical analysis framework, which can reveal hidden chemical insights from historical HTE data of varying scopes, sizes and biases.
The equations that describe physical systems often assume that measurable features of the system—temperature or chemical potential, for example—can be known exactly. But the real world is messier than that, and uncertainty is unavoidable. Temperatures fluctuate, instruments malfunction, the environment interferes, and systems evolve over time.
Textbook models will need to be re-drawn after a team of researchers found that water molecules at the surface of salt water are organized differently than previously thought.
Many important reactions related to climate and environmental processes take place where water molecules interface with air. For example, the evaporation of ocean water plays an important role in atmospheric chemistry and climate science. Understanding these reactions is crucial to efforts to mitigate the human effect on our planet.
The distribution of ions at the interface of air and water can affect atmospheric processes. However, a precise understanding of the microscopic reactions at these important interfaces has so far been intensely debated.
Chemical engineers at MIT have developed a hydrogel system using zwitterionic materials for efficient water treatment in just one step, with minimal impact on the environment.
Many organisms can produce minerals or mineralized tissue. A well-known example is nacre, which is used in jewelry because of its iridescent colors. Chemically speaking, its formation begins with a mollusk extracting calcium and carbonate ions from water. However, the exact processes and conditions that lead to nacre, a composite of biopolymers and platelets of crystalline calcium carbonate, are the subject of intense debate among experts, and different theories exist.
Researchers do agree that non-crystalline intermediates, such as amorphous calcium carbonate (ACC), play a crucial role in biomineralization. Lobsters and other crustaceans, for example, keep a supply of ACC in their stomachs, which they use to build a new shell after molting. In a recent study published in Nature Communications, researchers from the University of Konstanz and Leibniz University Hannover have now succeeded in deciphering the formation pathway of ACC.
Newcastle University research turns to ancient hot springs to explore the origins of life on Earth.
The research team investigated how the emergence of the first living systems from inert geological materials happened on Earth more than 3.5 billion years ago. Scientists at Newcastle University found that mixing hydrogen, bicarbonate, and iron-rich magnetite under conditions mimicking relatively mild hydrothermal vent results in forming a spectrum of organic molecules, most notably including fatty acids stretching up to 18 carbon atoms in length.
Published in the journal Communications Earth & Environment, their findings potentially reveal how some key molecules needed to produce life are made from inorganic chemicals, which is essential to understanding a key step in how life formed on the Earth billions of years ago.
The two-step process also produces hydrogen gas as a by-product, which could also be used as a zero-emission fuel.
“We are looking at active sites and how these sites are bonding with the reaction intermediates,” said Ping Liu of Brookhaven’s Chemistry Division. “By determining the barriers, or transition states, from one step to another, we learn exactly how the catalyst is functioning during the reaction.”
The researchers found that the iron-cobalt alloy works sequentially in the second stage and gets pushed to the side as the nanofiber grows. Using this information, the team could leach the catalysts using acid and reuse them again. If the entire process could be fueled by renewable energy, the process would be a carbon-negative approach to CO2 mitigation.
Continue reading “Researchers trap CO2 from air into nanofibers to prevent its release” »
Part 3: This is the last of a three-part series on how Stanford Medicine researchers are designing vaccines that protect people from not merely individual viral strains but broad ranges of them. The ultimate goal: a vaccine with coverage so broad it can protect against viruses never before encountered.
Until now, vaccine efforts have mainly focused on stimulating B cells, described and discussed in Part 1 and Part 2. These antibody-producing immune cells’ virtue of being highly specific in what they target is also a vice. An antibody against influenza is unlikely to ever bind to, say, a coronavirus or a rabies virus.
Even when a virus mutates in some small way that distorts or disguises one of its biochemical bull’s-eyes, antibodies that worked before (because they aimed at that particular bull’s-eye) are now unemployed.
The transcription factor FOXP3’s interactions with DNA present more evidence of the importance of disorder.
Since its earliest days, supramolecular chemistry has taken inspiration from biology. To create a ‘chemistry beyond the molecule’, supramolecular chemists can learn from the way nature builds hierarchies of organisation from the selective and orderly interactions of molecular components. At least, that’s what Jean-Marie Lehn and I argued in an overview of the subject in 2000.1 Yet while I still believe that today, I’m less sure that nature’s molecular principles can be easily translated into what Lehn has called a rational ‘science of informed matter’2 – and even less so that the principles used in supramolecular chemistry to create wonderful edifices of molecular order and design will by themselves give us anything like proto-living systems.
The reason is that life’s molecular principles are far less transparent than we thought even a few decades ago, and certainly less amenable to rational bottom-up design. An example is supplied by a new study of how a transcription-factor protein called FOXP3 interacts with DNA to influence the differentiation of regulatory T (Treg) cells, key components of the immune system, from their precursor cells. Transcription factors regulate gene expression, and one way FOXP3 seems to do this is by binding directly to DNA as dimers in which two of the proteins sit in ‘head-to-head’ contact.
