Tuesday, October 03, 2023

Capturing CO2 with electricity: A microbial enzyme inspires electrochemistry

Scientists isolate a microbial enzyme and branch it on an electrode to efficiently and unidirectionally convert CO2 to formate

Peer-Reviewed Publication

MAX PLANCK INSTITUTE FOR MARINE MICROBIOLOGY

The gas conversion process by an electrode-based enzymatic reaction — IMAGE: THE GAS CONVERSION PROCESS BY AN ELECTRODE-BASED ENZYMATIC REACTION. THE ENZYME EXTRACTED FROM THE MICROBE, BOUND TO A GRAPHITE ELECTRODE, CAN BE EMPLOYED TO CONVERT THE GREENHOUSE GAS CARBON DIOXIDE TO FORMATE, A MOLECULE THAT CAN BE USED AS SAFE ENERGY STORAGE OR AS A BASIS FOR CHEMICAL SYNTHESIS. THE TWO MOLECULES ARE SHOWN AS BALLS AND STICKS (CARBON ATOMS IN GREY, OXYGEN ATOMS IN RED). THE STRUCTURE OF THE PROTEIN FROM THE METHANOGEN METHANOTHERMOBACTER WOLFEII IS SHOWN AS A LIGHT BLUE SURFACE TO ILLUSTRATE THE ENZYME. THE ENERGY REQUIRED BY THE ELECTRODE CAN ORIGINATE FROM RENEWABLE ENERGY SOURCES. view more
CREDIT: O. LEMAIRE, M. BELHAMRI AND T. WAGNER/ MAX PLANCK INSTITUTE FOR MARINE MICROBIOLOGY

Seeking microorganisms that efficiently capture the greenhouse gas CO2
“The enzymes employed by the microorganisms represent a fantastic playground for scientists as they allow highly specific reactions at fast rates”, says Tristan Wagner, head of the Max Planck Research Group Microbial Metabolism at the Max Planck Institute for Marine Microbiology (MPIMM). Some of these enzymes have an interesting way of capturing CO2: They transform it into formate, a stable and safe compound that can be used to store energy or to synthesize various molecules for industrial or pharmaceutical purposes. One example is Methermicoccus shengliensis, a methanogen (a microbe producing methane) isolated from an oilfield and growing at 50 °C. It has been cultivated and studied over the past years by Julia Kurth and Cornelia Welte at Radboud University in the Netherlands. At the Max Planck Institute for Marine Microbiology, Olivier Lemaire, Mélissa Belhamri and Tristan Wagner dissected the microbe to find its CO2-capturing enzyme and measure how fast and efficiently it can transform CO2.

A CO2-converting enzyme with great potential
The Max Planck-scientists undertook the challenging task to isolate the microbial enzyme. “Since we knew that such enzymes are sensitive to oxygen, we had to work inside an anaerobic tent devoid of ambient air to separate it from the other proteins – quite complicated, but we succeeded”, says Olivier Lemaire. Once isolated, the scientists characterized the enzyme’s properties. They showed that it efficiently generates formate from CO2 but performs the reverse reaction at very slow rates and poor yield. “Similar enzymes belonging to the family of formate dehydrogenases are well known to operate in both directions, but we showed that the enzyme from Methermicoccus shengliensis is nearly unidirectional and could not efficiently convert the formate back into CO2”, reports Mélissa Belhamri. “We were quite thrilled by this phenomenon, occurring only in the absence of oxygen”, she adds. “Since the formate generated from CO2-fixation cannot be transformed back and therefore accumulates, such a system would be a highly interesting candidate for CO2-capture, especially if we could branch it on an electrode”, Tristan Wagner points out. The advantage of that: With the enzyme naturally or chemically attached to an electrode, the “energy” required to capture the CO2 will be directly delivered by the electrode, without electric current loss or the need for expensive or toxic chemical compounds as relays. Consequently, the enzyme-bound electrodes are efficient and attractive systems for gas conversion procedures. Thus, the purified enzyme was sent to the University of Geneva to set up an electrode-based CO2-capture system.

Electricity-based gas conversion
Selmihan Sahin and Ross Milton from the University of Geneva are specialists in electrochemistry. They use electrodes connected to electric current to perform chemical reactions. The electrode-based formate generation from CO2 often requires polluting and rare metals, and that is why they tried to replace these metals with the enzyme extracted in the group of Tristan Wagner at the MPIMM. The procedure of enzyme binding on an electrode is not always as efficient as expected, but the enzyme from Wagner’s research group has specific characteristics that could facilitate the process. The scientists from Switzerland managed to fix the enzyme on a graphite electrode, where it performed the gas conversion. The measured rates were comparable to those obtained with classic formate dehydrogenases. “The strength of this biological system coupled to the electrode lies in its efficiency in transferring the electrons from the electricity towards CO2 transformation”, highlights Lemaire. Sahin and Milton also confirmed that the system performs the reverse reaction poorly, as previously observed in the reaction tube. Consequently, the modified electrode continuously converted the greenhouse gas to formate without any detectable side-products generated or electric current loss.

Towards a new solution for atmospheric CO2 utilization
The collaborative work provides a new molecular tool to the scientific community: An enzyme converting CO2 by transferring electricity with high efficiency. Renewable green energy (e.g., wind or solar) could provide electricity to the electrode-based system that would turn CO2 into formate, a molecule directly usable for applications or to store energy. “Before us, no one ever tried to study an enzyme from such a methanogen for an electrode-based gas conversion”, says Tristan Wagner. “Yet, methanogens are natural outstanding gas converters”. As powerful as they could be, employing enzymes for large-scale processes would also require similar-scale enzyme production systems, a considerable investment. Therefore, while the discovered strategy could, in theory, significantly improve CO2 transformation, a deep knowledge of the enzyme mechanism is necessary before its application, and the team of researchers will now have to dissect in depth the molecular secrets of the reaction.

JOURNAL

Angewandte Chemie International Edition

DOI

10.1002/anie.202311981

ARTICLE TITLE

Bioelectrocatalytic CO2 Reduction by Mo-Dependent Formylmethanofuran Dehydrogenase

Genetic study of citrus fruits suggests they originated in southern China

Fruit characteristics of the orange subfamily and differences in fruit citric acid levels among Citrus-related genera, wild Citrus and domesticated Citrus. a, Fruits from Citrus (1–18) and Citrus-related genera (19–30). 1, C. reticulata; 2, C. maxima; 3, C. medica; 4, C. polyandra (formerly Clymenia polyandra); 5, C. sinensis; 6, Citrus aurantium; 7, C. hongheensis; 8, Citrus paradisi; 9, Citrus limon; 10, C. indica; 11, C. linwuensis; 12, C. hystrix; 13, C. glauca (formerly E. glauca); 14, C. australasica (formerly M. australasica); 15, C. hindsii (formerly Fortunella hindsii); 16, C. ichangensis; 17, C. mangshanensis; 18, C. trifoliata (formerly Poncirus trifoliata); 19 and 20, A. buxifolia; 21 and 22, Citropsis gilletiana; 23, Aegle marmelos; 24 and 25, Murraya paniculata; 26–28, Clausena lansium; 29, Glycosmis pentaphylla; 30, Bergera koenigii. Individual pieces of fruit from different pictures were collected and are shown together. Scale bars, 1 cm. b, Citric acid content of fruit pulp from Citrus-related genera and Citrus species. The numbers of independent samples used in this analysis are indicated and data are presented as the mean ± s.d. Credit: Nature Genetics (2023). DOI: 10.1038/s41588-023-01516-6

A team of horticulturists, genealogists and germplasm specialists affiliated with multiple institutions in China, working with two colleagues from the U.S. and one from Australia, has found evidence that suggests citrus fruits originated in what is now southern China. In their study, reported in the journal Nature Genetics, the group built a family tree of citrus fruits using a variety of techniques.

Citrus fruits tend to grow in warm or tropical climates and come in many varieties, many of which are human cultivated. But up until now, it has not been clear where citrus fruits first appeared. Some had suggested they might have originated in certain parts of Australia, the foothills of the Himalayas, or southern areas in China. In this new effort, the researchers sought to find a more conclusive answer.

The researchers conducted a genetic study of 314 citrus or citrus-related plants. They also conducted fieldwork, venturing to places where citrus plants were thought to exist but were unverified—this allowed them to find and classify a large number of wild species. The team then used data from all of their combined sources to create a family tree for citrus fruits. They found that the species C. trifoliata was the oldest, at approximately 8 million years old—today, it grows in southern parts of China. That suggested that southern China is the birthplace of citrus fruit.

The researchers suggest that citrus fruit species growing in China could have made their way to what is now India when the Asian tectonic plate collided with the Indian tectonic plate approximately 25 million years ago. From there, they could have spread all the way to lands surrounding the Mediterranean Sea.

As part of their work, the research team also found the gene responsible for controlling the amount of citric acid produced by a given fruit—PH4. They found that when activated, it fires up a proton pump that promotes the production of citric acid, and by extension, the degree of tartness.

More information: Yue Huang et al, Pangenome analysis provides insight into the evolution of the orange subfamily and a key gene for citric acid accumulation in citrus fruits, Nature Genetics (2023). DOI: 10.1038/s41588-023-01516-6

Journal information: Nature Genetics

Scientists rearrange 'chaotic' citrus family tree

We can't see the first stars yet, but we can see their direct descendants

by Brian Koberlein, Universe Today

If you take a universe worth of hydrogen and helium, and let it stew for about 13 billion years, you get us. We are the descendants of the primeval elements. We are the cast-off dust of the first stars, and many generations of stars after that. So our search for the first stars of the cosmos is a search for our own history. While we haven't captured the light of those first stars, some of their direct children may be in our own galaxy.

The first stars were massive. Without any heavier elements to weigh them down, they needed to be about 300 times that of our sun in order to trigger nuclear fusion in their core. Because of their size, they went through their fusion cycles rather quickly and lived very short lives.

But the supernova explosions signaling their deaths scattered heavier elements such as carbon and iron from which new stars formed. Large second-generation stars also died as supernovae and scattered even more heavy elements. As a result, each generation of stars contained more and more of these elements. In astronomy lingo, we say each generation has a higher metallicity.

Of course, which generation a star is in can be fuzzy. Clearly, the very first stars, forming entirely out of primordial hydrogen and helium are first-generation stars, and stars forming entirely out of the remnants of the first generations are true second-generation stars. But stars form at all different sizes, so it's quite likely that some massive second-generation stars became supernova before some of the smaller first-generation stars.

Many early stars could have formed from mostly first-generation material with a touch of second-generation dust, while others formed mostly from second-generation stars with a sprinkling of first-generation heritage. Stars like our sun are likely a mix of material from multiple generations.

For modern stars, rather than trying to determine their generation, we categorize them into populations based on their metallicity. A star's metallicity is taken as the ratio of iron to helium [Fe/He] on a logarithmic scale. Population I stars have an [Fe/He] of at least -1, meaning they have 10% of the sun's iron ratio or more. Population II stars have an [Fe/He] of less than -1. The third category, Population III, is reserved for true first-generation stars.

In the Milky Way galaxy, most of the stars in the galactic plane are population I stars like the sun. They formed much later in the history of our galaxy, and are younger with more metals. Older population II stars are generally found in the halo surrounding our galaxy, or in the old globular clusters that orbit the Milky Way. That makes sense since older stars have had more time to drift out of the galactic plane. Given the evolution of our galaxy, it's quite likely that some of the population II stars in our halo are truly second-generation stars. But how can we distinguish them from other old stars?

That's the goal of a new study published on the arXiv preprint server. It looks at both observations of distant quasars and simulations of population III stars to determine the metallicity of truly second-generation stars. The authors found that while second-generation stars would be rare in the Milky Way halo, some could be lurking there. The key to identifying them is not their abundance of iron relative to helium, [Fe/He], but rather the ratios of carbon and magnesium to iron, [C/Fe] and [Mg/Fe].

Carbon is formed in stars as part of the CNO cycle, which is the second-level fusion cycle after hydrogen burning. Magnesium is a product of a 3-stage fusion of carbon with helium. Many first-generation stars exploded as high-powered supernovae, but some exploded with lower energy. These low-energy supernovae would cast off elements such as carbon and magnesium, but not much iron. So, stars with an exceptionally high [C/Fe] ratio likely formed from the remnant material of a single first-generation star. The lower the [C/Fe] ratio, the more likely a population II star formed from first and second-generation stars.

So it seems the key is to look for halo stars with [C/Fe] > 2.5. We haven't found any such stars yet, but as more sky surveys come online it is likely only a matter of time. We will still have to search the most distant galaxies to find a first-generation star, but we may soon find one of their children much closer to home.

More information: Irene Vanni et al, Characterising the true descendants of the first stars, arXiv (2023). DOI: 10.48550/arxiv.2309.07958

Journal information: arXiv

Provided by Universe Today

Can JWST see galaxies made of primordial stars?

Model of photosynthetic antenna suggests different types of plants may grow on Earth-like rocky planets

by Bob Yirka , Phys.org

A small team of biologists, environmental scientists and chemists at Queen Mary University of London, U.K., has found via modeling, that it might be possible for different types of plants to grow on Earth-like rocky planets. In their paper published in Monthly Notices of the Royal Astronomical Society, the group describes how they modeled photosynthetic antenna, taking into account possible scenarios on planets in other star systems and the results of their experiments.

As scientists continue to consider the possibility of life existing somewhere other than Earth, they attempt to expand the possible scenarios under which life might exist. After all, the likelihood of life only existing on exoplanets that are nearly identical to Earth would seem to seriously limit the possibilities. In this new effort, the research team looked at the basic machinery involved in photosynthesis here on Earth and at possible changes to such a process that might allow different types of plants to grow on other worlds.

To create a model of photosynthesis that might include extraterrestrial plants, the researchers looked most specifically at photosynthetic antenna—the parts of a plant that are actively involved in harvesting light. On Earth, such antennae work only on light in the range from 400 nm to 700 nm.

They noted also that to date most goldilocks-zone exoplanets that have been observed circle red dwarfs, which emit light in wavelengths beyond 700 nm. That means that plants that process such light would need to be extremely efficient, and because of that, they likely would not be able to evolve beyond very basic structures. But the possibility exists for photosynthetic antenna that could work with gases other than oxygen, such as sulfur.

Under such scenarios, the plants using them would not be green—they might be purple, for example, or orange or red. It would depend on which wavelength of light they were using as their energy source. Such plants, they claim, would likely still need to extract nutrients from whatever type of soil they were growing on, though the types would be different from those on Earth.

The researchers suggest their model shows that the basic mechanics of photosynthetic antennae does allow for processing wavelengths of light in the ranges that shine on exoplanets that have already been observed—which means that new ways of studying them might be needed to detect the plants living on them.

More information: Christopher D P Duffy et al, Photosynthesis Under a Red Sun: Predicting the absorption characteristics of an extraterrestrial light-harvesting antenna, Monthly Notices of the Royal Astronomical Society (2023). DOI: 10.1093/mnras/stad2823

Journal information: Monthly Notices of the Royal Astronomical Society

Biases against Black-sounding first names can lead to discrimination in hiring

by Martin Abel, The Conversation

Because names are among the first things you learn about someone, they can influence first impressions.

That this is particularly true for names associated with Black people came to light in 2004 with the release of a study that found employers seeing identical resumes were 50% more likely to call back an applicant with stereotypical white names like Emily or Greg versus applicants with names like Jamal or Lakisha.

I'm a behavioral economist who researches discrimination in labor markets. In a study based on a hiring experiment I conducted with another economist, Rulof Burger, we found that participants systematically discriminated against job candidates with names they associated with Black people, especially when put under time pressure. We also found that white people who oppose affirmative action discriminated more than other people against job candidates with distinctly Black names, whether or not they had to make rushed decisions.

Detecting racial biases

To conduct this study, we recruited 1,500 people from all 50 U.S. states in 2022 to participate in an online experiment on Prolific, a survey platform. The group was nationally representative in terms of race and ethnicity, age and gender.

We first collected data on their beliefs about the race and ethnicity, education, productivity and personality traits of people with six names picked from a pool of 2,400 workers whom we hired in an early stage of our experiment for a transcription task. Data from these individual responses made it possible for us to categorize how they perceived the candidates.

We found that the names of workers perceived as Black, such as Shanice or Terell, were more likely to elicit negative presumptions, such as being less educated, productive, trustworthy and reliable, than people with either white-sounding names, such as Melanie or Adam, or racially ambiguous names, such as Krystal or Jackson.

We were specifically studying discrimination against Black people, so we did not include names in this experiment that are frequently associated with Hispanics or Asians.

Participants were next presented with pairs of names and were told they could earn money for selecting the worker who was more productive in the transcription task. The chance that they would choose job candidates they perceived to be white because of their names was almost twice as high than if they thought the candidates to be Black. This tendency to discriminate against people with Black-sounding names was greatest among men, people over 55, whites and conservatives.

Educational attainment, the level of racial diversity in the participants' ZIP codes or whether they had personally hired anyone before didn't influence their apparent biases.

Rushing can cause more discriminatory behavior

Most real-world hiring managers spend less than 10 seconds reviewing each resume during the initial screening stage. To keep up that swift pace, they may resort to using mental shortcuts—including racial stereotypes—to assess job applications.

We found that requiring the study participants to select a worker within only 2 seconds led them to be 25% more likely to discriminate against candidates with names they perceived as Black-sounding. Similar patterns of biased decision-making under time pressure have been documented in the context of police shootings and medical decisions.

However, making decisions more slowly is not a panacea.

We found that the most important factor for whether more deliberate decisions reduce discrimination was a participant's view on affirmative action—the consideration of race in a workforce or student body to ensure that their share of people of color is roughly proportionate to the general public or a local community.

White participants who opposed affirmative action were more than twice as likely to select an applicant with a white-sounding name compared with applicants perceived as Black—whether or not they had to make the simulated hiring decision in a hurry.

By contrast, giving white participants who favor affirmative action unlimited time to choose a name from the hiring list reduced discrimination against the job candidates with names they perceived as Black-sounding by almost half. The data showed that this decline had to do with people basing their decision more on their perceptions of a worker's performance, rather than relying on mental shortcuts based on their perceived race.

We assessed the participants' views on affirmative action by doing a survey at the end of this experiment.

Discrimination hasn't gone away

A study published in 2021 suggested that hiring discrimination based on Black-souding names had declined, although discriminatory practices remained high in some customer-facing lines of work, such as auto sales or retail.

Other research has suggested that once people learn more about someone, the discriminatory influence that a name might have begins to fade. Yet, other studies have indicated that racial biases can make the interactions needed for this learning process less likely. For example, racial biases may lead employers to refrain from interviewing—or hiring—a job candidate of color in the first place.

There is ample evidence that people of color face discrimination in many important domains beyond employment, including finding housing or obtaining loans.

Our results suggest that slowing down the initial assessment of applicants can be a first step toward reducing this type of discrimination.

Provided by The Conversation

This article is republished from The Conversation under a Creative Commons license. Read the original article.

Hiring discrimination against ethnic minorities more marked for senior roles, resumé study finds

Asian women are still a minority in diplomatic positions: How we can fix this?

by Athiqah Nur Alami, Ganewati Wuryandari and Mario Surya Ramadhan, The Conversation

The 2022 Global Gender Gap Report showed Asian countries have managed to narrow the gender gap in economic, education and health sectors. But when it comes to political participation, the gap persists.

Studies have shown in most Asian countries, women are still marginalized in the field of international relations. They are underrepresented in ambassadorial positions and their low involvement during negotiation processes.

Studies about representation of women in modern diplomacy also assert that in general, Asian women continue to be the minority in this field, with very low percentage.

Despite some progress and efforts to achieve gender parity, Asian women are still in constant conflict with cultural dynamics that hamper their advancement in foreign affairs.

Here's how we fix it.

Women are not represented

As of 2023, the global share of women serving as cabinet ministers globally is just 22.8%, according to the the Inter-Parliamentary Union. Asian countries (Central and Southern Asia) rank the second lowest of the world regions or at 10.1%.

Most of the women (84%) in the cabinet ministers in Asia are assigned in ministries or institutions related to women's issues, gender equality and children. Meanwhile, the number of women serving in traditionally male-dominated fields, such as defense, energy and transportation, remains small—less than 12%.

Globally, out of 193 countries, the portion of women who serve in ministerial positions at the ministries of foreign affairs is only around 20%.

In Asia, the proportion of women as ambassadors and permanent representatives in United Nations (UN) organizations is just 12%, far less than the global average of 20.54%. The Maldives has the greatest ratio of female ambassadors among Asian countries—at 50%, while Cambodia with 25% share is the lowest in Asia.

Right now, only 17 Asian nations that currently have ever had female foreign ministers. In Southeast Asia, it is only Philippines, Timor Leste, Myanmar and Indonesia.

During President Joko "Jokowi" Widodo term, Indonesian female ambassadors made up 13.46% from the total 95 embassies and three permanent missions, that is higher than the previous administration which stood at 9.55%.

The challenges

There are three challenges behind the low representation of women in Asian foreign affairs.

First, the dearth of representation of women in international affairs is inextricably linked to the notion in most Asian nations that males still dominate this field. Historically, diplomacy has been a male-dominated domain with very few provisions for women.

Second, in most Asian countries, there are still unequal cultural and structural power relations inside internal organizations. Patriarchal views and gender preconceptions about the function of female ambassadors still exist.

Third, female diplomats are also affected more disproportionately because they carry double burden in balancing work and personal life.

While they hold public positions, most of them still carry domestic responsibilities. It is still more difficult for women, compared to men, to deal with frequent job rotations, long working hours and placements abroad.

Promoting gender-responsive policies

Research has shown that if women achieved critical mass –somewhere between 20-30%—within an organization they can wield power and influence in public life and the workforce.

But it is not enough to only ensure women receive fair representation in organizations. After achieving critical mass, the next step is to include a gender perspective in foreign policy approaches, formulation and implementation.

In recent years, several governments in Asia have recognized the needs of gender mainstreaming and feminist foreign policy.

Indonesia, for example, has issued a ministerial regulation that facilitates gender-related concerns in ministries, including facilities for female employees.

Other Asian countries are also beginning to implement gender-responsive foreign policy. Several Asian countries have developed National Action Plans on women, peace and security. These include Indonesia (2014), the Philippines (2010 and 2017), South Korea (2014) and Timor Leste (2016).

Sending more female ambassadors to regional and global forums is another way for achieving gender balance and equality.

Efforts have been started but much more is needed. All stakeholders must keep echoing the necessity of gender equality in the work place through better and wider attempts to normalize gender equality in foreign policy institutions.

Provided by The Conversation

This article is republished from The Conversation under a Creative Commons license. Read the original article.

New dataset reveals more female diplomats in the world today

Machine-learning-boosted drug discovery with 10-fold time reduction

by University of Eastern Finland

Boosting virtual screening with machine learning allowed for a 10-fold time reduction in the processing of 1.56 billion drug-like molecules. Researchers from the University of Eastern Finland teamed up with industry and supercomputers to carry out one of the world's largest virtual drug screens.

In their efforts to find novel drug molecules, researchers often rely on fast computer-aided screening of large compound libraries to identify agents that can block a drug target. Such a target can, for instance, be an enzyme that enables a bacterium to withstand antibiotics or a virus to infect its host. The size of these collections of small organic molecules has seen a massive surge over the past years.

With libraries growing faster than the speed of the computers needed to process them, the screening of a modern billion-scale compound library against only a single drug target can take several months or years—even when using state-of-the-art supercomputers. Therefore, quite evidently, faster approaches are desperately needed.

In a study published in the Journal of Chemical Information and Modeling, Dr. Ina Pöhner and colleagues from the University of Eastern Finland's School of Pharmacy teamed up with the host organization of Finland's powerful supercomputers, CSC—IT Center for Science Ltd—and industrial collaborators from Orion Pharma to study the prospect of machine learning in the speed-up of giga-scale virtual screens.

Before applying artificial intelligence to accelerate the screening, the researchers first established a baseline: In a virtual screening campaign of unprecedented size, 1.56 billion drug-like molecules were evaluated against two pharmacologically relevant targets over almost six months with the help of the supercomputers Mahti and Puhti, and molecular docking. Docking is a computational technique that fits the small molecules into a binding region of the target and computes a "docking score" to express how well they fit. This way, docking scores were first determined for all 1.56 billion molecules.

Next, the results were compared to a machine learning-boosted screen using HASTEN, a tool developed by Dr. Tuomo Kalliokoski from Orion Pharma, a co-author of the study.

"HASTEN uses machine learning to learn the properties of molecules and how those properties affect how well the compounds score. When presented with enough examples drawn from conventional docking, the machine learning model can predict docking scores for other compounds in the library much faster than the brute-force docking approach," Kalliokoski explains.

Indeed, with only 1% of the whole library docked and used as training data, the tool correctly identified 90% of the best-scoring compounds within less than 10 days.

The study represented the first rigorous comparison of a machine learning-boosted docking tool with a conventional docking baseline on the giga-scale. "We found the machine learning-boosted tool to reliably and repeatedly reproduce the majority of the top-scoring compounds identified by conventional docking in a significantly shortened time frame," Pöhner says.

"This project is an excellent example of collaboration between academia and industry, and how CSC can offer one of the best computational resources in the world. By combining our ideas, resources and technology, it was possible to reach our ambitious goals," said Professor Antti Poso, who leads the computational drug discovery group within the University of Eastern Finland's DrugTech Research Community.

Studies on a comparable scale remain elusive in most settings. Thus, the authors released large datasets generated as part of the study into the public domain. Their ready-to-use screening library for docking enables others to speed up their respective screening efforts, with 1.56 billion compound-docking results for two targets that can be used as benchmarking data.

This data will encourage the future development of tools to save time and resources and will ultimately advance the field of computational drug discovery.

More information: Toni Sivula et al, Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries, Journal of Chemical Information and Modeling (2023). DOI: 10.1021/acs.jcim.3c01239

Journal information: Journal of Chemical Information and Modeling

Provided by University of Eastern Finland Analyzing the potential of AlphaFold in drug discovery

Climate data product reveals humidity's role in temperature extremes

by Chinese Academy of Sciences

extreme heat — Credit: Pixabay/CC0 Public Domain

The UK Met Office Hadley Centre, introduces an innovative data product, HadISDH.extremes, offering invaluable insights into temperature extremes and their humidity characteristics. This globally gridded monitoring product covers the period from January 1973 to December 2022. The findings, along with the dataset description, are published in Advances in Atmospheric Sciences.

Dr. Kate Willett, who led this research, explains, "HadISDH.extremes is an annually updated product designed to monitor and analyze heat extremes worldwide. Our dataset places a strong emphasis on data quality and stability for reliable insights. We've used quality-controlled hourly data from weather stations and introduced a unique approach to minimize inhomogeneity at the monthly level. This approach balances temporal stability with spatial coverage to provide a globally consistent product."

One of the standout features of HadISDH.extremes is its provision of both wet and dry bulb extremes indices. This unique capability allows researchers and scientists to distinguish between various types of heat events, which may be hot and dry, hot and humid or warm and very humid. It is particularly valuable for the study of long-term trends in regional climate features.

Additionally, HadISDH.extremes allows exploration of what Dr. Willett refers to as "stealth heat events." These events are characterized by high humidity levels, which can impact productivity and health, even when the temperature remains moderate. Such events may not be traditionally identified as "heat events" by temperature-focused indices.

Over the study period from 1973 to 2022, HadISDH.extremes uncovers significant trends in humid and dry heat extremes. The dataset contributes to the understanding of exposure to different types of heat events and underscores the importance of considering both temperature and humidity in climate studies.

More information: Kate M. Willett, HadISDH.extremes Part I: A Gridded Wet Bulb Temperature Extremes Index Product for Climate Monitoring, Advances in Atmospheric Sciences (2023). DOI: 10.1007/s00376-023-2347-8

Kate M. Willett, HadlSDH•extremes Part II: Exploring Humid Heat Extremes Using Wet Bulb Temperature Indices, Advances in Atmospheric Sciences (2023). DOI: 10.1007/s00376-023-2348-7

Journal information: Advances in Atmospheric Sciences

Provided by Chinese Academy of Sciences More extreme-heat occurrences related to humidity in China: Study

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