Research Interests

Molecular Modeling and Computation: with applications in the fields of Physical, Theoretical, and Biophysical Chemistry; Protein Folding; Allosteric transitions; Protein-Protein Interactions; Protein Conformational Diseases; Signal Transduction mechanisms

Postdoctoral Fellow, Stanford University, July 2011-Present

Simulations of long timescale phenomena (e.g. Protein Folding, conformational transitions in proteins etc.) using novel computational paradigms such as worldwide distributed computing. (Read more about it on the Pande Lab website.) I am currently working on a variety of projects related to modeling of complex chemical and biological systems for applications in the fields of health, materials and energy.

Graduate Student Researcher, MIT, Sep 06-Jun 2011

Protein Aggregation

Rational design of cosolvents for inhibition of protein aggregation has been limited by the understanding of the mechanism of protein-cosolvent interaction. The main focus of my current research work is to understand the mechanism by which arginine (a widely used aggregation suppressor) inhibits aggregation and apply the acquired understanding to design new cosolvents with even better aggregation suppression ability.


Amyloid Fibril Formation

Many neurodegenerative disorders like Alzheimer's Disease and Huntington's Disease are caused by undesired aggregation of peptides. Cosolvents have a significant affect on the thermodynamics and kinetics of these bio-molecular self-assembly processes. I am using techniques such as string method in collective variables, Temperature accelerated molecular dynamics and Voronoi tessellated milestoning to estimate the change in free energy of association of peptide due to the presence of cosolvents.


Graduate and Undergraduate Researcher, IIT Bombay, Jan 05 - Aug 06


The process of formation of nanoparticles obtained by mixing two micellized, aqueous solutions was simulated using the Monte Carlo technique. Various models were proposed to include the effect of different growth mechanisms (Coagulation, Ostwald ripening etc.) on the time evolution of the nanoparticle size. Furthermore, Core-shell nanoparticle preparation using reverse micellar solutions via post-core or partial microemulsion routes was also modeled.