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Clare McCabe

Title and Contact Information

Professor of Chemical Engineering & Chemistry
Office: 305 Olin Hall
Phone: (615) 322-6853


Ph.D., Sheffield University, UK, 1999


Theoretical Chemistry
Computational Structural Biochemistry
Chemical Biology
Biophysical Chemistry

In the News

Engineering Magazine-Honors and Awards
My VU-Faculty awards conferred at spring assembly
Research News @ Vanderbilt-Vanderbilt and University of Melbourne fund $344,000 in joint research projects



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.

Selected Publications

Klein C, Iacovella CR, McCabe C, Cummings PT. Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation. Soft Matter. 2015.

Black JE, Iacovella CR, Cummings PT, McCabe C. Molecular dynamics study of alkylsilane monolayers on realistic amorphous silica surfaces. Langmuir. 2015, 31(10):3086-93.

Moore TC, Iacovella CR, McCabe C. Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion. The Journal of Chemical Physics. 2014, 140(22):224104.

Guo S, Moore TC, Iacovella CR, Strickland LA, McCabe C. Simulation study of the structure and phase behavior of ceramide bilayers and the role of lipid head group chemistry. The Journal of Chemical Theory and Computation. 2013, 9(11):5116-5126.

Das, G., dos Ramos, M. C., McCabe, C. Accurately modeling benzene and alkylbenzenes using a group contribution based SAFT approach. Fluid Phase Equilibria. 2014, 362 (0): 242-251.

Schindler, B. J., Mitchell, L. A., McCabe, C., Cummings, P. T., Levan, M. D. Adsorption of Chain Molecules in Slit-Shaped Pores: Development of a SAFT-FMT-DFT Approach. Journal of Physical Chemistry C. 2013, 117 (41): 21337-21350.

Guo, S., Moore, T. C., Iacovella, C. R., Strickland, L. A., McCabe, C. Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry. Journal of Chemical Theory and Computation. 2013, 9 (11): 5116-5126.

Morgado, P., Black, J., Lewis, J. B., Iacovella, C. R., McCabe, C., Martins, L. F. G., Filipe, E. J. M. Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane plus perfluorohexane). Fluid Phase Equilibria. 2013, 358 (0): 161-165.

Taylor, C. B., Payne, C. M., Himmel, M. E., Crowley, M. F., McCabe, C., Beckham, G. T. Binding Site Dynamics and Aromatic-Carbohydrate Interactions in Processive and Non-Processive Family 7 Glycoside Hydrolases. Journal of Physical Chemistry B. 2013, 117 (17): 4924-4933.

Hlushak, S. P., McCabe, C., Cummings, P. T. Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids. Journal of Chemical Physics. 2012, 137 (10): 104104.

Lewis, J. B., Vilt, S. G., Rivera, J. L., Jennings, G. K., McCabe, C. Frictional Properties of Mixed Fluorocarbon/Hydrocarbon Silane Monolayers: A Simulation Study. Langmuir. 2012, 28 (40): 14218-14226.

Booth, B. D., Martin, N. J., Buehler, E. A., McCabe, C., Jennings, G. K. Tribological characterization of gradient monolayer films from trichlorosilanes on silicon. Colloids and Surfaces A-Physicochemical and Engineering Aspects. 2012, 412: 57-63.

Vilt, S. G., Caswell, C. J., Tuberquia, J. C., McCabe, C., Jennings, G. K. Effect of Roughness on the Microscale Friction of Hydrocarbon Films. Journal of Physical Chemistry C. 2012, 116 (41): 21795-21801.

Gai, L. L., Maerzke, K., Cummings, P. T., McCabe, C. A Wang-Landau study of a lattice model for lipid bilayer self-assembly. Journal of Chemical Physics. 2012, 137 (14): 144901.

Hadley, K. R., McCabe, C. A simulation study of the self-assembly of coarse-grained skin lipids. Soft Matter. 2012, 8 (17): 4802-4814.

Taylor, C. B., Talib, M. F., McCabe, C., Bu, L. T., Adney, W. S., Himmel, M. E., Crowley, M. F., Beckham, G. T. Computational Investigation of Glycosylation Effects on a Family 1 Carbohydrate-binding Module. Journal of Biological Chemistry. 2012, 287 (5): 3147-3155.

Payne, C. M., Bomble, Y., Taylor, C. B., McCabe, C., Himmel, M. E., Crowley, M. F., Beckham, G. T. Multiple Functions of Aromatic-Carbohydrate Interactions in a Processive Cellulase Examined with Molecular Simulation. Journal of Biological Chemistry. 2011, 286 (47): 41028-41035.

Morgado, P., Ben Lewis, J., Laginhas, C. M. C., Martins, L. F. G., McCabe, C., Blas, F. J., Filipe, E. J. M. Systems Involving Hydrogenated and Fluorinated Chains: Volumetric Properties of Perfluoroalkanes and Perfluoroalkylalkane Surfactants. Journal of Physical Chemistry B. 2011, 115 (50): 15013-15023.

Booth, B. D., Vilt, S. G., Ben Lewis, J., Rivera, J. L., Buehler, E. A., McCabe, C., Jennings, G. K. Tribological Durability of Silane Monolayers on Silicon. Langmuir. 2011, 27 (10): 5909-5917.

Morgado, P., Rodrigues, H., Blas, F. J., McCabe, C., Filipe, E. J. M. Perfluoroalkanes and perfluoroalkylalkane surfactants in solution: Partial molar volumes in n-octane and hetero-SAFT-VR modelling. Fluid Phase Equilibria. 2011, 306 (1): 76-81.