Molecular dynamics simulations are useful for understanding how proteins interact with other protins or drug molecules. There are certain inherent limitations to the method, which restrict their utility. We are using advanced simulation methods such as Metadynamics to study large scale protein structures.
Several bacteria commonly are in iron-starved conditions. They produce and release iron-chelating molecules in the hope of obtaining the required iron. Bacteria have to strategize this production and release, accounting for the cost of producing these molecules, risk of losing them to environment and to the cheaters. We are using mathematical modeling to understand this bacterial strategy.
Colorectal cancer ranks high among cancers in incidence as well as in causing mortality. Colorectal cancer can be prevented by timely screening, early detection of cancer or cancer-precursors. The incurred costs of screening, saved lives and costs of treatment all need to be compared. We are developing models to make these cost-benefit analyses.
R and D Assistant [2014-2015]
Summer Intern 
We announce an open position for postdoctoral work on Biomolecular simulations in the research group of Dr. Meher Prakash at the Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore. The work involves all atom classical molecular dynamics (MD) for understanding protein-protein and protein-drug interactions. Its primary goals are to make predictions using MD, as well as to develop methods for making the predictions faster and more reliable.
The research requires a candidate to have understanding of simulations, biomolecules, statistical mechanics and theoretical models. Candidates with a strong background in one of these areas, and exposure/interest in the other area will be considered for this position. Please email with 2 references.
Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore
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