Research

My research interests center around theoretical aspects of biology and chemistry.
Protein Folding
The transformation of a protein chain from an ensemble of disordered and unstructured conformational states to a single well-ordered and structured state is referred to as protein folding. This well-defined structural state is called the native or folded conformation. The native conformation of a protein is crucial to its biological function. More....
Allostery and Hemoglobin
Hemoglobin is the principal oxygen carrier in the blood. Upon binding oxygen, the hemoglobin molecule undergoes a conformational change. I have attempted to characterize these conformational changes and speculate on models for this transformation. More...
Role of Turns in Helical Bundles
In collaboration with Shankar Subramaniam at the University of Illinois, Monte Carlo and molecular dynamics methods were used to examine the effect of turn mutations in a four helix bundle protein, cytochrome B562, on structure and stability.
Modeling of small peptides
Using several conformational searching techniques, an attempt was made to define the bio-active conformations for a small group of neuro-peptides: Substance P, Neurokinin A and Neurokinin B.
Use of quantum mechanical methods in organic structure
Semi-empirical quantum mechanical methods were used to examine the azaphilic reactions of fluoreneimines and to investigate the observance of a long C-C bond (1.62 Å) in an indano-indane system.

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