Quantum Chemistry Engine Speeds Up Drug and Materials Discovery
A new and very powerful computer program in quantum chemistry could help scientists create new medicines and materials much faster than before.
The software, called the Extreme-scale Electronic Structure System (EXESS), was developed by QDX. The company says the program can perform more than 1 quintillion calculations per second. That is more than a billion billion calculations every second.
Quantum chemistry calculations are very important in science. They help researchers understand how molecules behave and react. For example, when developing a new drug, scientists use these calculations to see how the drug attaches to specific parts of the body, called molecular binding sites. If they understand this process well, they can change the drug’s structure to make it work faster and better.
But there is a big problem. These calculations require an enormous amount of computing power. Loong Wang, CEO of QDX, told Live Science that in many cases, it is actually fas ter to make a chemical in a lab and test it for several weeks than to run the computer calculations on it. That shows how slow and difficult traditional quantum chemistry modeling can be.
The challenge gets worse as molecules get larger. The number of calculations increases very quickly as more atoms are added. Large molecules like proteins can contain thousands of atoms, making accurate calculations extremely difficult. Wang said the goal of EXESS is to make quantum chemistry fast enough to be useful in real-world research.
According to QDX, EXESS runs 3,000 to 4,000 times faster than many other quantum chemistry software programs. It can handle large molecules, including proteins. The speed increase does not come from one single new invention. It also does not require quantum computers. Instead, the team improved many small parts of the software. Together, these improvements greatly increased the program’s speed and size capacity.
One major improvement was changing how calculations are done. Many traditional programs complete tasks step by step. Wang explained that even if you have more computing power, you cannot simply finish everything faster in a straight line. He compared it to cooking — nine chefs cannot cook one recipe nine times faster if they follow it step by step.
To solve this, the team redesigned parts of the system so multiple processes can run at the same time. Wang compared it to an industrial kitchen where many dishes are prepared together.
They also used a method called molecular fragmentation. This method breaks a large molecule into smaller pieces. The computer calculates each piece at the same time and then combines the results. This makes large problems much faster to solve.
Wang said some calculations that would normally take about a month can now be completed in about 12 minutes using EXESS.
QDX is currently using EXESS mainly for drug discovery. The company wants to find better ways for medicines to interact with the body, understand how current drugs work, and learn why people develop resistance to certain treatments.
The company is offering free access to approved research projects. A limited version of the software is also available to the public.
Wang said he hopes other scientists will use the software to explore many different problems. He believes quantum chemistry could help solve many challenges beyond the ones QDX is currently focusing on.
