Centre for Informatics : Centers & Institutes : Shiv Nadar University
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Center for Informatics

Informatics is the science of information, information processing, and the study of structures, algorithms, behavior, and interactions of natural and artificial systems that store, process, access and communicate information. The science of informatics thus overlaps a wide range of disciplines.

 

The Center for Informatics was founded under the aegis of the School of Natural Sciences (SoNS), Shiv Nadar University. Informatics is the science of information, information processing, and the study of structures, algorithms, behaviors and interaction of natural and artificial systems that store, process, access and communicate information. The science of informatics thus overlaps a wide range of disciplines. The center also encompasses research - linking different subject areas and fields.

Specific research programs and areas in the Center are set by the individual faculty, who nucleate inter-disciplinary research in select areas, exploiting synergies between overlapping programs in one or more schools the University. The current research focus includes Bioinformatics and Cheminformatics; Computational Nanoscience; Design of Organic Dyes and Organic / Polymer Semiconductors.

To know more on the Center and its activities, please contact:

Dr. N. Sukumar - n.sukumar@snu.edu.in

Head, Center for Informatics

Application of electron density-based analysis in the study of nanoclusters and biomolecular interactions

Ab initio methods, specifically density functional theory (DFT) based methods, can be used to elucidate the structures and properties of small nanoclusters. Our research further focuses on utilizing electron density as a tool for elucidating bonding characteristics of nanoclusters. Having performed ab initio calculations and electronic density based analysis on several nanoclusters, we use the data obtained from ab initio calculations to develop cheminformatics models to predict the properties of larger nanoclusters.

Exploring the Applications of Chemical Space Networks in Molecular Library Design and Drug Design

Goal: This project aims at the exploration of chemical space from a network-centric perspective. We propose to investigate molecular similarity networks using different families of molecular descriptors and similarity measures. The application of various network measures to the design of diversity oriented molecular libraries is a major goal of this project. We have shown that exploration of protein binding site similarity networks hold great potential for predicting cross reactivity of drugs.

Informatics lab

In addition to Magus, SNU's 64-node (1008 cores) IBM HPC cluster, computational facilities at the Informatics Center include several stand-alone Linux computers that are used for teaching and research purposes, and as license servers.

Software include Gaussian'09, GaussView, VASP, Orca, Schrodinger Suite, MOE, Forge, Flare, AIMAll, Multiwfn, Mathematica, SciFinder and Cambridge crystallographic databases.

Advanced Functional Materials

Valance Electron Concentration Dependant Structural Stability and Electronic Properties of Mo6S9-xIx (x = 0 – 9). Nanowires, J. Karthikeyan, V. Kumar and P. Murugan, in First Symposium on Advanced Functional Materials. (FUNMAT-2016) Theme: Energy Conversion and Storage, held in CECRI, Karaikudi 26-28 May 2016

Conference Presentations

  • N. Sukumar, Michael P. Krein, “Mapping Chemical and Biological Networks using Molecular Fragments and Fingerprints” CHI Structure-Based Drug Design conf., Cambridge, MA, June 2012
  • Ganesh Prabhu, Sudeepto Bhattacharya, Michael Krein, N. Sukumar, “Network measures in polymer space” First National Conference on Mapping the “Materials Genome”, Shiv Nadar University, India, March 8-10, 2013

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