In the field of biomolecular research, molecular modeling and molecular dynamic simulation has an imperative role to explain and/or support experimental findings at atomistic detail. The thrust areas of our research comprise of structure, function and dynamics of disease-related proteins, both ordered and intrinsically disordered, which may lead to develop novel strategies for drug discovery.
We also focus on the self-assembly of peptides. Abnormal self-assembly is common in neurodegenerative diseases, however regulated self-assembly of peptides has significant biological use, e.g. biomaterials used in drug delivery. One of our research areas focuses on the structure-function-toxicity relationship of the cancerous proteins and also the role of self-assembly in drug delivery.
The low-resolution model or the coarse grain model is highly necessary when we work on the binding/unbinding mechanism of protein complex, study of aggregation or comparatively bigger systems like lipid bilayer etc. We have started the development of force field and protein model by studying self-assembly of small peptides.