Indian Institute of Chemical Technology, Hyderabad, INDIA
Computational Chemistry and Biology
“Interplay between Experiment & Computation is essential”


Dr. G. Narahari Sastry
GNSMMG activities are directed towards the application of a range of computational methodologies to problems in chemistry and biology. Thus, we work in the interdisciplinary area of computational chemistry and computational biology. We apply quantum chemical, molecular mechanics, and molecular dynamics approaches to understand the structure, reactivity and function of small and large molecules. Besides, we are also interested in the application of molecular modeling techniques to drug design which spans the areas of protein modeling, docking, QSAR, database design and development, and the application of statistical and machine learning tools to analyze the databases.