Tuesday , December 1 2020

Scientists simulated every single atom of a gene



A big plan

Scientists at the Los Alamos National Laboratory say they have built a simulation modeling the behavior of each atom in a human gene. That means one billion moving parts at once – a feat so complex that scientists say they have to wait for a new generation of supercomputers if they want to model a whole chromosome or, better yet, the human genome.

However, the model can give scientists a fresh idea of ​​how DNA molecules are kept regularly, according to their research published last week in Computational Chemistry Magazine – simulation is not just about computational compulsions, it is also a tool that can lead to new drugs.

Atomic medicine

By understanding the behavior of each individual atom of DNA, scientists can uncover new medical discoveries.

"It's important to understand DNA at this level of detail because we want to know exactly how genes are turned on and off," Los Alamos biologist Carisa Sanbonmutsu said in a media report. "Knowing how this is happening can unlock the secrets of how many diseases are happening."

First steps

So far, the simulation is incredibly slow. It can model only one nanosecond molecular activity per day, according to the paper.

This is far below the speed of biomedical simulations designed with a practical focus, suggesting that scientists have stretched their computing power to the absolute limit to model all billions of atoms at a time.

"Right now we were able to model a whole gene with the Trinity supercomputer in Los Alamos," said physicist Ali Lopala in Los Alamos. "In the future, we will be able to use Exascal supercomputers, which will give us a chance to model the full genome."

READ MORE: Scientists create a biomolecular simulation of the first billion atoms[LosAlamosNoviniot[LosAlamosNewsroomvia[ЛосАламосНовиниот[LosAlamosNewsroomviaPhys.org]

More about supercomputers: America now has the fastest supercomputer in the world. That's why it really matters


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