Artificial Intelligence Predicting Protein Structure, 2021 Finding for Science

As part of the Best Finds of 2021, Science has chosen some of the discoveries from NASA’s InSight lander, which landed on Mars.

A software powered by Artificial Intelligence (AI) capable of producing protein structures by thousands and that has multiple applications, such as Fighting the latest variant of the coronavirus, omicron, is Science magazine’s discovery of the year.

The prestigious American publication released on Thursday what it considers the scientific discovery of 2021 and the findings that have been finalists.

The Science team explained that in the past, protein structures could only be determined through expensive, time-consuming laboratory tests, but Thanks to the new software, they can be calculated quickly in the tens of thousands and for protein complexes that interact with each other.

To explain the importance of this achievement, the computational biochemist from the University of Washington (USA) David Baker, one of the experts who has led one of the projects for the prediction of protein structures, stressed that, With this discovery, “all areas of computational and molecular biology will be transformed.”

Proteins are “the workhorses” of biology, as Science recalls, as they help contract muscles, transform food into cellular energy, carry oxygen into the blood, and fight microbes.

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All proteins start in the same basic way: a linear chain of up to 20 types of amino acids, linked in a sequence encoded in DNA, which after being assembled in ribosomes folds into a unique and complex 3D shape.

Those 3D shapes determine how proteins interact with other molecules and define their role in the cell.

Some studies throughout history have suggested that the interactions between amino acids are what mark the final shape of each protein. Taking into account the multiple interactions that each member of the chain can have with the rest, until now it was very difficult to calculate the final shape of the protein.

Various methods, using X-rays and computer modeling, have been employed over the years until the post-2018 emergence of AlphaFold, a software program developed with AI by Google’s sister company DeepMind.

This program, the improved version of which is called AlphaFold2, trains itself using existing databases of resolved protein structures to calculate new ones.

And so it has come to 2021, the year predictions of protein structures made with AI have been sped up: In mid-July, Baker and his colleagues reported that their own program, RoseTTAFold, had solved the structures of hundreds of proteins, all of a common type for drug development.

A week later, DeepMind scientists announced that they had done the same with 350,000 proteins found in the human body, 44% of which are known in people.

It is expected that in the coming months its database grows to 100 million proteins of all species, half of the total that is thought to exist.

The code for AlphaFold2 and RoseTTAFold is now publicly available, allowing other scientists to investigate with these programs.

An example of this is the use that experts studying the SARS-CoV-2 virus, which causes covid-19, are making of AlphaFold2 to model the effect of mutations in the spike protein of the omicron variant.

Beyond the discovery of the year, Science indicated that throughout 2021 there have been other notable scientific findings that have been finalists.

Scientific achievements

These include the recovery of DNA in caves, which has served to reconstruct the identity of cave dwellers, both humans and animals, in prehistoric times.

In 2021, scientists used nuclear DNA to trace human and animal occupation of three caves: one of them in Spain, another in Georgia and one in Mexico.

The Spanish is in the Atapuerca site, where the recovery of nuclear DNA in the Gallery of Statues has revealed the genetic identity and sex of the humans who inhabited it between 80,000 and 113,000 years ago.

Furthermore, it has suggested that one line of Neanderthals replaced others after the ice age that ended 100,000 years ago.

Our Neanderthal genetic footprint influences sleep, mood … and how covid affects us

In Mexico, experts have compared the DNA of a 12,000-year-old black bear from the Chiquihuite cave with that of modern specimens and have found that after the last ice age the descendants of this animal migrated north, until they reached Alaska.

Pills against covid-19 and Mars

Other findings highlighted by Science are the Pfizer and Merck antiviral pills to fight covid-19, seismic observations of Mars, the use of psychedelic drugs to treat Post-Traumatic Stress Syndrome and advances in the field of fusion energy generation.

Added to them are the new measurements of the muon, the electrically charged particle with the lowest mass after the electron; the development of laboratory-made monoclonal antibodies to treat infectious diseases; and the live application of the CRISPR technique, a tool that allows cutting and pasting DNA.

As part of the Best Finds of 2021, Science has chosen some of the discoveries from the NASA’s InSight lander, which arrived on Mars in 2018 to study seismic waves from the red planet.

That module measured three major earthquakes between August and September, including one that shook the Martian surface for an hour and a half.

The first two earthquakes on August 25 had magnitudes of 4.2 and 4.1, the US space agency said, although the longest earthquake measured by InSight occurred on September 18 – the 1,000th day of the Mars lander. when a 4.2 magnitude earthquake shook the surface for about 90 minutes. (I)

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