My research interests center around theoretical aspects of biology and
- 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
- 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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