The team has expertise to use molecular modeling tools/packages to address problems in
- 2D/3D-QSAR studies on ligand datasets having biological activities
- De novo ligand Design using receptor assisted techniques
- Receptor-based virtual screening using Molecular Docking principles
- Ligand-based virtual screening using Pharmacophore modelling principles
- Molecular dynamics Simulation to predict binding mode ligands to proteins (receptor/enzyme)
- Build 3D-models of target protein (receptor/enzyme) using principles like comparative modelling, threading
- Study of small protein folding using Simulated Annealing Simulations or Replica Exchange Simulations
- Model Host Guest complexes that involve crown ethers, lipid micelles, cyclodextrins etc. to identify the complexation geometries and estimate binding energies
- Study HOMO-LUMO energies, Vibrational energies, predict conformational transition states, reaction transition states
- and many other problems that requires the knowledge and skill sets in Bio-informatics and Chemo-informatics
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