Biomolecular Simulations with Applications In Diabetes, Cancer, and Protein Synthesis

Atomic-level understanding of the biomolecular function is an
important requirement for progress in development of drugs against a
variety of devastating diseases, such as cancer and diabetes. Although
many biophysical experimental approaches can provide data on the
structure and limited dynamics of biomolecules, conducting an
atomistic simulation is an increasingly important route to explore
their vast conformational repertoire, which can be exploited for
various pharmaceutical applications. Using theory, modeling, and
atomistic simulation approaches rooted in statistical mechanics and
thermodynamics, I have developed a comprehensive mechanistic
understanding of various biomolecules. The first question I address
is, how does insulin bind to its cognate receptor, and how the binding
of insulin-like growth factors is similar to that of insulin? Next, I
address the question of how the receptors for insulin and insulin-like
growth factors activated? From my postdoctoral work, I address how a
class of sugar/vitamin transporters allow unidirectional transport of
substrates against a substantial concentration gradient? Lastly, I
will discuss how ribosomes, the protein producing machinery of all
cells, assemble into a productive translational
apparatus. Understanding the mechanism of protein-synthesis by
ribosomes is key to the development of future antibacterial drugs