IITB developing Quantum chemistry based software for radiation therapy

IIT Bombay is working to develop new methods for quantum chemistry and implement them in efficient and free software to study electron attachment to aqueous DNA which has big implications in radiation therapy-based treatment of cancer. Dr. Achintya Kumar Dutta research group in IIT Bombay is a collaboration of chemists, computer scientists, and engineers who are united towards a common goal of development of efficient quantum chemistry methods. 

• Quantum chemistry is one of the new branches of chemistry which tries to understand the chemical properties of atoms and molecules without performing a lab experiment.
• Instead, in quantum chemistry, the Scientists try to solve the Schrödinger equation for the molecules, and it gives every measurable quantity about that particular molecule, without actually doing the measurement.
• However, the mathematical equations resulting from the application of the Schrodinger equation are very complicated and can only be solved using computers. Therefore, one needs to develop new theories and write efficient computer programs to solve these equations.
• The deoxyribonucleic acid or DNA is the carrier of genetic information in human body, and electron attachment to DNA is one of the crucial steps in radiation damage to human cells. 
• The efficiency of these newly developed quantum chemistry methods allows the research group to solve the Schrodinger equation for the attachment of electrons to DNA in the presence of the bulk aqueous environment.
• This study can help in the development of a new class of radio-sensitizers, which makes tumor cells more sensitive to radiation therapy and thereby protects the normal cells. Computational modeling can greatly reduce the development cost of new radio-sensitizers, both in terms of money and time.