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

 

Publications

 

TEACHING

 
Image by Aaron Burden
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CHEM233 FUNDAMENTALS TO BIOCHEMISTRY

CHEM400 BIOMOLECULAR MODELLING: PRINCIPLES AND PRACTICES

CHEM481 RATIONAL DESIGN OF POTENTIAL DRUG CANDIDATES

 
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