Research

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.​

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.

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.​