Research

Research

Our group is involved in multiple research projects. Snapshots of these projects are described below.

Structural comparison of enzyme binding sites01

Catalysis

Enzyme promiscuity

Deciphering the structural basis of enzyme promiscuity

We study the structural basis of enzyme promiscuity by comparing substrate-promiscuous and specialist enzymes.

  • Structural analyses of generalist and specialist enzymes
  • Regulation and interaction partners
  • Flux balance analysis of alternate pathways
Full project, figures and animations
A multidomain protein structure and its interface02

Structural modelling

Multidomain structure prediction

Analyses and modelling of domain-domain interfaces

We analyse domain-domain interfaces and use their structural conservation to improve the modelling of multidomain proteins.

  • Related and unrelated domain interfaces
  • Domain orientation and ligand effects
  • Interface template libraries
Full project, figures and animations
Spider silk and molecular-scale beta-sheet models03

Biomaterials

Materiomics approach to spider silk

Understanding the ultimate tensile strength of spider silk

We relate spider-silk sequences and nanoscale packing to the mechanical strength of silk beta-sheet nanocrystals.

  • Steered molecular dynamics
  • Hydrogen-bond cooperativity
  • Mechanical features of silk
Full project, figures and animations
Alternative splicing events and transcript structures04

Proteogenomics

Alternative splicing

Structural consequences of alternative splicing

We study the structural and proteomic consequences of alternative splicing and the diversity generated by different exon combinations.

  • Exon nomenclature
  • Transcript and isoform comparison
  • Proteogenomics and mass spectrometry
Full project, figures and animations
Catalytic residue prediction workflow05

Method development

CSmetaPred

Prediction of catalytic residues

CSmetaPred is a consensus approach for predicting and ranking catalytic residues in protein structures.

  • Consensus residue scoring
  • Pocket-aware prediction
  • Benchmarking and residue ranking
Full project, figures and animations
Molecular simulation of a pore-forming protein06

Collaborative research

Other projects

Collaborative and other group projects

Our collaborative work uses molecular dynamics, docking and structural analyses to address diverse questions in protein function.

  • Thermostable direct haemolysin
  • Vibrio cholerae cytolysin
  • Curcumin binding-site prediction
Full project, figures and animations

Funding

  • Department of Science and Technology - Science and Engineering Research Board
  • Bioinformatics Centre - Department of Biotechnology