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Clare McCabe



Theoretical and Computational Chemistry at the Molecular and Nano Scales

The focus of our research is the use of molecular modeling tools to understand and predict the thermodynamic and transport properties of complex fluids, nanomaterials, and biological systems. These tools include molecular dynamics and Monte Carlo simulations as well as molecular theory.

Current projects include:

Molecular Modeling of Lipid Self-Assembly
Molecular simulation is the ideal tool with which to provide insight into the self-assembly processes of biological systems. In particular we are interested in skin lipids and understanding how and why these molecules assemble into the structures observed through microscopy and biophysical measurements. If we can elucidate the role of normal and abnormal lipid composition on lipid organization and, in turn, on skin barrier function, then we have a molecular basis for breaching the barrier in a controlled manner to deliver drugs more effectively across the skin and for developing treatment strategies to restore barrier function in diseased skin.

Development and Application of Molecular Theories
The ability to accurately predict the thermodynamic properties of fluids is central to chemical product and process design. Our work focuses on the development and application of molecular based approaches to determine the thermodynamic properties and phase behavior of a wide range of fluids such as hydrocarbons, polymers, ionic liquids and electrolytes.

Improving the Efficiency of BioFuel Conversion
Biofuels are a very promising component of the solution to the problem of meeting the energy needs of the 21st century. However, the potential of biofuels is currently limited by low efficiencies and high cost. Our work in this area focuses on developing models and tools that can be used to understand the biological depolymerization of cellulose by cellulases, with the ultimate aim of providing molecular level insight to enable the design of more efficient and active cellulases.

Molecular Modeling of Nanoscale Systems
Molecular modeling is a particularly useful tool for studying nanoscale systems where experimental investigation is often difficult due to the time and length scales involved. In particular, we are interested in the study of nanoparticles, such as carbon nanotubes and polyhedral oligomeric silsesquioxanes (or more simply POSS molecules), and using molecular modeling to understand how the chemical structure and composition of nanoparticles and composite materials determines their properties.