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Indian scientists develop quantum chemistry-based software for radiation therapy

A research team from the Indian Institute of Technology, Bombay (IIT-Bombay) is working to develop new methods for quantum chemistry and implement them efficient and free computer software.

The team’s project, led by Dr Achintya Kumar Dutta, will study electron attachment to aqueous DNA, which has significant implications in the radiation therapy-based treatment of cancer. According to a press statement released by the Department of Science and Technology (DST), quantum chemistry tries to understand the chemical properties of atoms and molecules without performing a lab experiment.

Instead, in quantum chemistry, scientists try to solve the Schrödinger equation for the molecules, giving every measurable quantity about that particular molecule, without actually doing the measurement.

However, the mathematical equations resulting from the application of the Schrödinger equation are complicated and can only be solved using computers. Therefore, the team plans to develop new theories and write efficient computer programs to solve these equations.

The efficiency of these newly developed quantum chemistry methods will allow the research group to solve the Schrödinger equation for the attachment of electrons to DNA in the presence of the bulk aqueous environment.

DNA is the carrier of genetic information in the human body, and electron attachment to DNA is a crucial step in radiation damage to human cells. The team has shown that the electron attachment to DNA solvated in bulk water happens through a doorway mechanism and the presence of the aqueous environment allows this electron attachment to take place at an ultrafast time scale.

This study will help in the development of a new class of radio-sensitizers, which makes tumour cells more sensitive to radiation therapy and thereby protects normal cells. Computational modelling can greatly reduce the development costs of new radio-sensitizers, both in terms of money and time.

Indian scientists are at the forefront of the new theory development for quantum chemistry, the release claimed, although, the progress in translating these theories into practically useable computer software is somewhat limited.

This is particularly surprising in the view of having a thriving Indian IT industry and extremely talented software professionals who are of global repute, the released added.

Dr Dutta’s research group in IIT-Bombay is a collaboration of chemists, computer scientists, and engineers. They hope scientists across the globe will benefit from their research.

With help from the DST, Dr Dutta has been able to establish a state-of-the-art computing facility for developing and testing a new and efficient quantum chemistry software. It has also allowed the

team to train quality manpower from all over India who can contribute to the further progress of science.

For the future, the team plans to develop new quantum chemistry methods, benchmark efficient computational protocols to study radiation damage to genetic material and pursue science for the betterment of society and humankind.

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