 |
 |
|
| Department of Bioscience & Bioengineering |
        |
Our research area |
Our research focused on classical molecular dynamics (MD) free energy simulationWe are interested to understand the thermodynamic and kinetic aspects of biologically relevant processes using computer simulations. Current studies include processes such as codon reading by tRNAs in the ribosome and its relation to tRNA modifications, ligand binding in translation factors (aIF2,aIF5B, EF-Tu etc), tRNA recognition by aminoacyl tRNA synthetases, Virl RNA binding to RIG-I, DNA recognition by transcription factors (viz., Spo0A, AlKB etc), Antimicrobial peptides and its interactions to membrane-mimetic systems, Thymidylate Synthase and DNA Gyrase of Mycobacterium Tuberculosis, CRISPR-Cas systems etc.The following methods are frequently used : (i) Alchemical methods (Free energy perturbation/Thermodynamic integration). (ii) Steered Molecular Dynamics Simulation. (iii) Umbrella Sampling, MM/PBSA. (iv) Electronic Structure calculations. |
Designed by Suvankar