Thurst areas

Structurre, function and Dynamics study of Cancer causing Protein and G Protein Coupled Receptors (GPCRs).

Computational Chemistry: MD simulation study of proteins, enzyme–substrate complexes, protein-metal complexes and RNA-peptide complexes. pH dependent MD simulation study of enzyme to mimic experimental methods. Water molecular dynamics of macromolecules. Identification of hydration or water sites in protein using Inhomogeneous Fluid Solvation theory (IFST). thermodynamic and structural dynamic parameters of water molecules and analysis of their correlation. Conformational dynamics of RNA-peptide complexes. Loop-flap molecular dynamics study of protein. Binding free energy calculation of ligand by MM (GB) PB and LIE-D methods. Thermal denaturation of ribozyme. Force filed parameterization of new ligands.

Computational Drug Discovery: Salt Bridge based drug discovery. Conserved water based drug discovery using Inhomogeneous Fluid Solvation theory (IFST). Isoform specific drug discovery, Structure based drug discovery, Enzymatic mechanism based drug discovery. Virtual screening from ligand database, QSAR and ADMET Properties Prediction. Statistical analysis for drug discovery.

Computational Biophysics: Protein engineering, Prediction of 3D structure of protein and loop of the protein structure by homology modeling, energy minimization and molecular dynamics simulation study. Modeling the ternary complexe of metallo proteins. Inter domain recognition process of macromolecules. Identifying and modeling the key water molecules in protein and protein-ligand complexes. Prediction the flexibility and functional role of water molecules. Methods for pocket monitoring during MD simulation.

Computational Biochemistry: Purine nucleotide biosynthesis pathway analysis. Activity and mechanism of enzyme. Conformational transition of enzyme from ligand free to ligand bound state. Prediction the functional role of non catalytic residues of enzyme – substrate complexes. Identification of allosteric site of the enzyme. Subsite site recognition of ligands.

Molecular Modeling and Docking study: Prediction the model structure of new ligand and modification of existing ligand on the basis of ligand–water interaction. Database development of new ligands. Molecular docking study of protein-protein, protein-inhibitor, protein-ligand and protein-drugs.

Machine Learning and artificial intelligence in biology