Considered to be the holy grail of modern biology, a solution to the protein folding problem has enormous potentially beneficial impact on society. Prediction of three dimensional structures of drug targets, design of biocatalysts and nanobiomachines are a few of the multitude of foreseeable applications. At IIT Delhi, we have been developing a computational protocol for modeling and predicting protein structures at the atomic level. The software is named Bhageerath after the great Indian king who managed to accomplish the impossible task of getting the Ganges from heaven to earth.

A computational pathway for bracketing native-like structures of small alpha helical globular proteins.	The lowest RMSD structure emerging from the proposed pathway superimposed on the corresponding native structure for each of the twelve test proteins: Native is represented in blue and the predicted native-like structure in red.

REFERENCE

1. Narang, P., Bhushan, K., Bose, S., and Jayaram, B. Protein structure evaluation using an all-atom energy based empirical scoring function, J. Biomol.Str.Dyn, 2006 23, 385-406. [ABSTRACT]

2. Narang, P., Bhushan, K., Bose, S. and Jayaram, B. A computational pathway for bracketing native-like structures for small alpha helical globular proteins. Phys. Chem. Chem. Phys., 2005 7, 2364-2375.