QUANTUM CHEMISTRY

QUANTUM CHEMISTRY


Recipient of the INSPIRE Faculty Award instituted by Department of Science & Technology Dr. Achintya Kumar Dutta from IIT Bombay along with his research group 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.


QUANTUM CHEMISTRY





TABLE OF CONTENTS

    WHAT IS QUANTUM CHEMISTRY?


    Quantum chemistry is a branch of chemistry focused on the application of quantum mechanics in physical models and experiments of chemical systems. It is also called molecular quantum mechanics. It studies the ground state of individual atoms and molecules, and the excited states, and transition states that occur during chemical reactions. 


    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.


    HOW IT COULD HELP IN TREATMENT OF CANCER?



    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.


    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. 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. 


    It has been shown by this team of researchers that 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 newly proposed mechanism of electron attachment to aqueous DNA has big implications in radiation therapy-based treatment of cancer.


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    BACKGROUND


    According to some, the birth of quantum chemistry took place with the discovery of the Schrödinger equation and its application to the hydrogen atom in 1926. However, the 1927 article of Walter Heitler (1904–1981) and Fritz London, is often recognized as the first milestone in the history of quantum chemistry. This is the first application of quantum mechanics to the diatomic hydrogen molecule, and thus to the phenomenon of the chemical bond


    The history of quantum chemistry also goes through the following discoveries: 

    • 1838 discovery of cathode rays by Michael Faraday, 
    • 1859 statement of the black-body radiation problem by Gustav Kirchhoff
    • 1877 suggestion by Ludwig Boltzmann that the energy states of a physical system could be discrete, and 
    • 1900 quantum hypothesis by Max Planck that any energy radiating atomic system can theoretically be divided into a number of discrete energy elements “ε” such that each of these energy elements is proportional to the frequency “ν” with which they each individually radiate energy and a numerical value called Planck’s constant.
    • 1905, explanation of the photoelectric effect (1839), i.e., that shining light on certain materials can function to eject electrons from the material, Albert Einstein postulated, based on Planck’s quantum hypothesis, that light itself consists of individual quantum particles, which later came to be called photons (1926).



    ABOUT INSPIRE


    Innovation in Science Pursuit for Inspired Research (INSPIRE) is an innovative programme sponsored and managed by the Department of Science & Technology for attraction of talent to Science. 


    OBJECTIVE: The basic objective of INSPIRE is to communicate to the youth of the country the excitements of creative pursuit of science, attract talent to the study of science at an early age and thus build the required critical human resource pool for strengthening and expanding the Science & Technology system and R&D base.


    A striking feature of the programme is that it does not believe in conducting competitive exams for identification of talent at any level. 


    COMPONENTS: INSPIRE has three components as follows: 

    • Scheme for Early Attraction of Talent (SEATS): It aims at attracting talented youth to study science by providing INSPIRE Award, to experience the joy of innovations, of Rs.5,000/- to one million young learners in the age group 10-15 years
    • Scholarship for Higher Education (SHE): It aims at attracting talented youth into undertaking higher education in science intensive programmes, by providing scholarships and mentoring through ‘summer attachment’ to performing researchers. 
      • The scheme offers 10,000 scholarships every year @ Rs 0.80 lakh per year to talented youth in the age group 17-22 years, for undertaking Bachelor and Masters level education in Natural and Basic sciences. 
      • However, the 18 Science subject such as (1) Physics, (2) Chemistry, (3) Mathematics, (4) Biology, (5) Statistics, (6) Geology, (7) Astrophysics, (8) Astronomy, (9) Electronics, (10) Botany, (11) Zoology, (12) Bio-chemistry, (13) Anthropology, (14) Microbiology, (15) Geophysics, (16) Geochemistry, (17) Atmospheric Sciences and (18) Oceanic Sciences, either as major/honours or their combination in BSc/Integrated MSc/Integrated MS course will be under the scope of INSPIRE Scholarship.
    • Assured Opportunity for Research Careers (AORC): It aims at attracting, attaching, retaining and nourishing talented young scientific Human Resource to strengthened the R&D foundation and base by offering doctoral INSPIRE Fellowship in the age group 22-27 years, in both Basic and Applied sciences (including engineering and medicine). 
      • It also aims at assuring opportunities for post-doctoral researchers through a scheme (similar to the New Blood programme of the Royal Society of UK) through contractual and tenure track positions for five years in both Basic and Applied sciences areas through an INSPIRE Faculty Scheme.


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