Sukumar Nagamani - Shiv Nadar University Researcher profile

Personal profile

Profile Summary

My research uses computational and cheminformatic methods for the design of drug-like molecules, polymers and nanomaterials with specific chemical and biological properties, and the development of cheminformatics software and network measures for moleclar design. Current research interests include analysis of chemical space networks and application of machine learning in chemistry. I have also worked on the development of novel molecular descriptors and robust property modeling methods for the prediction and interpretation of protein-ligand binding and protein similarity classification.

Experience in quantum chemistry, QSAR, in silico drug design, software development, statistical modeling, machine learning, web design, teaching at all levels; science administration, conference organization, scientific & photographic editorial experience. Editor of a book on Electron Density and co-uthor of several book chapters and research articles in physics, chemistry, biology & philosophy journals and popular science magazines; presented research papers & invited lectures at national & international scientific & photography conferences.

Educational Qualifications

1984- Ph.D. Chemistry State University of New York, Stony Brook
1979- M.Sc. Chemistry Indian Institute of Technology, Kanpur
1976- B.Sc. (Hons. Chemistry) St. Xavier’s College, University of Calcutta

Work Experience

01/06- 12/11: Research Associate Professor, Rensselaer Polytechnic Institute, Troy, NY
11/09- 01/10: Visiting Scientist, Institute of Mathematical Sciences, Chennai
01/03- 01/03: Visiting Scientist, Bioinformatics group, Wadsworth Center, Albany, NY
08/93- 07/97: Alexander von Humboldt Fellow, University of Bonn, Bonn, Germany
09/92- 07/93: Pool Officer, Indian Institute of Technology, Madras, Chennai
03/90- 03/91: Visiting Fellow, Panjab University, Chandigarh, Chandigarh
11/85- 11/87: Research Associate, University of New Orleans, New Orleans
11/84- 11/85: Research Associate, University of Southern California, Los Angeles
03/91- 12/97: Proprietor, Theorie International, Madras

Teaching & Research Interests:

My research uses computational quantum chemistry, network science and machine learning for materials, drug and molecular design. Current research interests include analysis of chemical space networks, application of deep learning in chemistry, and development of novel molecular descriptors, cheminformatics software and property modeling methods for prediction and interpretation of protein-ligand binding and protein similarity classification.

RESEARCH STUDENTS GUIDED

Ganesh Prabhu, Department of Chemistry, Shiv Nadar University, 2012-2017. Ph.D. thesis entitled “Diversity Oriented Synthesis of a Molecular Library, Analysis of Molecular Diversity through Network/Graph Measures and Correlation with Biological Activity Profile(s)” June 2017
Pinaki Saha, Department of Chemistry, Shiv Nadar University, 2013-2018. Ph.D. thesis entitled "Application of electron density-based analysis in the study of nanoclusters and biomolecular interactions" Jan.2018.
Rudra Agarwal, Department of Chemistry, Shiv Nadar University, undergraduate thesis entitled "ab initio calculation and design of novel structures, May 2018.

Research Areas

Cheminformatics and Machine learning

Computational Quantum Chemistry and Materials Informatics

Courses Taught(Selected)

Research Methodology (ECO709)

Advanced Molecular Spectroscopy (CHY512)

Informatics and Drug Discovery (CHY522)

Computational Chemistry (CHY622)

Chemical Principles (CHY111)

Chemistry of Colour and Art (CHY140)

Chemical Equilibrium (CHY211)

Chemical Binding (CHY311)