Open-source software DJMol, which simulates reactions involving molecules, will be released today
Buoyed by his teacher to realise his dreams, a theoretical chemist has dedicated his several years’ efforts spent in evolving an open-source software for nanostructures modelling to the memory of his late mentor.
Krishna Mohan G.P., an assistant professor of Chemistry at Mar Baselios College of Engineering and Technology, Thiruvananthapuram (MBCET), has developed DJMol, a modelling platform for computational chemistry and material sciences.
The work, published in the peer-reviewed Wiley’s Journal of Computational Chemistry, has been developed in collaboration with researchers Rahul Sunil of MBCET’s Computer Science department, Kapil Gupta and Seung-Cheol Lee of Indo-Korea Science and Technology Centre, Bengaluru.
Dr. Mohan, who regards the open-source platform the first-of-its-kind to be developed in the State, says it enables researchers to simulate chemical reactions involving molecules.
“DJMol can simulate the interaction of any molecule, paracetamol, for instance, with water or any other to depict structural changes. It can also anticipate the products of reactions in specific conditions. For example, it can accurately predict the proportion of carbon dioxide, water and carbon monoxide when iso-octane in 1 litre of gasoline reacts with oxygen while it is burned at a temperature of 2500 degree Celsius. The same reaction test could cost ₹5 lakh when it is undertaken in a laboratory,” he said.
The platform provides an interface for four powerful modelling tools including the open source code developed by Bremen Centre for Computational Materials Science in Germany. Kerala State Higher Education Council vice chairperson Rajan Gurukkal will formally release DJMol on Sunday to coincide with Teacher’s Day.
His teacher’s role
Dr. Mohan attributes his success to the guidance provided by the late phytochemist Hisham Abdul Khader, the grandson of social reformer Vakkom Abdul Khader Moulavi, during his days as a BSc Chemistry student at the University College here over two decades ago. “Hisham sir was a moving encyclopedia who never taught my class, but motivated many like me to pursue knowledge beyond confines. None other has inspired me as him,” he says.
After his graduation, the scientist followed Dr. Hisham’s advice to pursue his PhD in Netherlands and later his post-doctoral in South Korea under the guidance of renowned material scientist Kwang Soo Kim.
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