DRUG DISCOVERY AND THERAPEUTIC DESIGN
Structure- and Ligand- based drug discovery
Using three-dimensional structures of molecular targets and high-performance computing, we perform in silico screening of small molecules to identify novel and promising therapeutics. We focus on different aspects of drug discovery from hit/lead discovery to lead optimization
SYNTHETIC BIOLOGY
Engineering novel enzymes/proteins
Using a multidisciplinary approach, including bioinformatics, molecular modelling and molecular dynamics, phylogenetics and machine learning we focus on developing improved enzymes for environmental remediation and Green Chemistry
STRUCTURE-DYNAMICS-FUNCTION RELATIONSHIP
Understanding the role of structure and dynamics in the functions of the biomolecules
Using classical and enhanced sampling molecular dynamics techniques, we reveal the molecular basis of the functions of biomolecules.
BIOINFORMATICS AND TOOL DEVELOPMENT
Development of fast and accurate computational tools and methods
We focus on developing novel computational tools for easy and faster analysis of biological data from the sequence to the structure-level
