![](https://research.iitgn.ac.in/compbio/wp-content/uploads/2023/09/biomiolecules-1024x841.jpg)
DYNAMICS OF BIOMACROMOLECULES
- Molecular dynamics simulations of clock proteins and lectins.
- Modeling intrinsically disordered regions.
- Understanding conformational changes in macromolecules.
MATHEMATICAL MODELING
- Modeling different gene network circuits using Ordinary Differential Equations (ODEs).
- Understanding plant circadian rhythms under different physiological conditions.
![](https://research.iitgn.ac.in/compbio/wp-content/uploads/2023/09/review_fig2-1-1024x576.jpg)
![](https://research.iitgn.ac.in/compbio/wp-content/uploads/2023/09/image_multilayer-1024x576.jpg)
NETWORK BIOLOGY
- Network biology approach to understand protein structures and function
- Reconstruction of gene regulatory networks in circadian skeletal-muscle transcription.
- Multilayer modeling of Network of Structure Networks.
DRUG DISCOVERY
- Structure based virtual screening of compounds.
- To explore the transient or cryptic novel binding pockets.
- To predict novel compounds that bind to core clock proteins.
- Studying the dynamics of protein – ligand complexes.
![](https://research.iitgn.ac.in/compbio/wp-content/uploads/2023/09/drug-discovery-1024x440.jpg)
![](https://research.iitgn.ac.in/compbio/wp-content/uploads/2023/09/Slide31-1-1024x347.jpg)
INTEGRATIVE MODELING
- Using computational methods to combine data from experiments like cryo EM, NMR, XRD, SAXS and XFEL.
- To explore structure & dynamics of circadian complexes.