Clare M. McCabe, Ph.D.

Faculty Appointments
Associate Dean for the Office of Postdoctoral Affairs Professor of Chemical and Biomolecular Engineering Professor of ChemistryProfessor of ChemistryCornelius Vanderbilt ChairCornelius Vanderbilt Chair
Ph.D., Physical Chemistry, University of Sheffield, Sheffield, United KingdomB.S., Chemistry, University of Sheffield, Sheffield, United Kingdom
Office Address
305 Olin Hall
Nashville, TN 37235
Research Description
The focus of our research is the use of molecular modeling to understand and 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 including developing novel bio-inspired lubricants for nano-scale devices, understanding the self-assembly of skin lipids, and developing theoretical tools to understand how to control the dispersion and aggregation of nanoparticle based systems.
Research Keywords
molecular simulation, molecular dynamics, skin, ceramides, phospholipids, nano particles, lipid bilayers, membranes
Black JE, Silva GMC, Klein C, Iacovella CR, Morgado P, Martins LFG, Filipe EJM, McCabe C. Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities. J Phys Chem B [print-electronic]. 2017 Jul 7/13/2017; 121(27): 6588-600. PMID: 28557461, DOI: 10.1021/acs.jpcb.7b00891, ISSN: 1520-5207.

Hartkamp R, Moore TC, Iacovella CR, Thompson MA, Bulsara PA, Moore DJ, McCabe C. Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase. J Phys Chem B [print-electronic]. 2016 Dec 12/22/2016; 120(50): 12863-71. PMID: 27957835, DOI: 10.1021/acs.jpcb.6b10192, ISSN: 1520-5207.

Moore TC, Iacovella CR, Hartkamp R, Bunge AL, McCabe C. A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS. J Phys Chem B [print-electronic]. 2016 Sep 9/22/2016; 120(37): 9944-58. PMID: 27564869, PMCID: PMC5287476, DOI: 10.1021/acs.jpcb.6b08046, ISSN: 1520-5207.

Hartkamp R, Moore TC, Iacovella CR, Thompson MA, Bulsara PA, Moore DJ, McCabe C. Investigating the Structure of Multicomponent Gel-Phase Lipid Bilayers. Biophys. J. 2016 Aug 8/23/2016; 111(4): 813-23. PMID: 27558724, PMCID: PMC5002079, PII: S0006-3495(16)30579-3, DOI: 10.1016/j.bpj.2016.07.016, ISSN: 1542-0086.

Summers AZ, Iacovella CR, Billingsley MR, Arnold ST, Cummings PT, McCabe C. Influence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Study. Langmuir [print-electronic]. 2016 Mar 3/15/2016; 32(10): 2348-59. PMID: 26885941, DOI: 10.1021/acs.langmuir.5b03862, ISSN: 1520-5827.

Haley JD, Iacovella CR, Cummings PT, McCabe C. Examining the aggregation behavior of polymer grafted nanoparticles using molecular simulation and theory. J Chem Phys. 2015 Aug 8/7/2015; 143(5): 54904. PMID: 26254667, DOI: 10.1063/1.4927819, ISSN: 1089-7690.

Gai L, Iacovella CR, Wan L, McCabe C, Cummings PT. Examination of the phase transition behavior of nano-confined fluids by statistical temperature molecular dynamics. J Chem Phys. 2015 Aug 8/7/2015; 143(5): 54504. PMID: 26254658, DOI: 10.1063/1.4927710, ISSN: 1089-7690.

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 May 5/7/2015; 11(17): 3340-6. PMID: 25790338, DOI: 10.1039/c4sm02883j, ISSN: 1744-6848.

Black JE, Iacovella CR, Cummings PT, McCabe C. Molecular dynamics study of alkylsilane monolayers on realistic amorphous silica surfaces. Langmuir [print-electronic]. 2015 Mar 3/17/2015; 31(10): 3086-93. PMID: 25720502, DOI: 10.1021/la5049858, ISSN: 1520-5827.

Moore TC, Iacovella CR, McCabe C. Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion. J Chem Phys. 2014 Jun 6/14/2014; 140(22): 224104. PMID: 24929371, PMCID: PMC4187284, DOI: 10.1063/1.4880555, ISSN: 1089-7690.

Hlushak SP, Cummings PT, McCabe C. Comparison of several classical density functional theories for the adsorption of flexible chain molecules into cylindrical nanopores. J Chem Phys. 2013 Dec 12/21/2013; 139(23): 234902. PMID: 24359388, DOI: 10.1063/1.4843655, ISSN: 1089-7690.

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. J Chem Theory Comput. 2013 Nov 11/12/2013; 9(11): 5116-26. PMID: 24501589, PMCID: PMC3911788, DOI: 10.1021/ct400431e, ISSN: 1549-9626.

Gai L, Vogel T, Maerzke KA, Iacovella CR, Landau DP, Cummings PT, McCabe C. Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods. J Chem Phys. 2013 Aug 8/7/2013; 139(5): 54505. PMID: 23927268, PMCID: PMC4108647, DOI: 10.1063/1.4816520, ISSN: 1089-7690.

Taylor CB, Payne CM, Himmel ME, Crowley MF, McCabe C, Beckham GT. Binding site dynamics and aromatic-carbohydrate interactions in processive and non-processive family 7 glycoside hydrolases. J Phys Chem B [print-electronic]. 2013 May 5/2/2013; 117(17): 4924-33. PMID: 23534900, DOI: 10.1021/jp401410h, ISSN: 1520-5207.

Maerzke KA, Gai L, Cummings PT, McCabe C. Incorporating configurational-bias Monte Carlo into the Wang-Landau algorithm for continuous molecular systems. J Chem Phys. 2012 Nov 11/28/2012; 137(20): 204105. PMID: 23205979, DOI: 10.1063/1.4766354, ISSN: 1089-7690.

Gai L, Maerzke K, Cummings PT, McCabe C. A Wang-Landau study of a lattice model for lipid bilayer self-assembly. J Chem Phys. 2012 Oct 10/14/2012; 137(14): 144901. PMID: 23061859, DOI: 10.1063/1.4754536, ISSN: 1089-7690.

Lewis JB, Vilt SG, Rivera JL, Jennings GK, McCabe C. Frictional properties of mixed fluorocarbon/hydrocarbon silane monolayers: a simulation study. Langmuir [print-electronic]. 2012 Oct 10/9/2012; 28(40): 14218-26. PMID: 22937771, DOI: 10.1021/la3024315, ISSN: 1520-5827.

Hlushak SP, McCabe C, Cummings PT. Fourier space approach to the classical density functional theory for multi-Yukawa and square-well fluids. J Chem Phys. 2012 Sep 9/14/2012; 137(10): 104104. PMID: 22979847, DOI: 10.1063/1.4749381, ISSN: 1089-7690.

Rivera JL, Jennings GK, McCabe C. Examining the frictional forces between mixed hydrophobic-hydrophilic alkylsilane monolayers. J Chem Phys. 2012 Jun 6/28/2012; 136(24): 244701. PMID: 22755593, DOI: 10.1063/1.4729312, ISSN: 1089-7690.

Hadley KR, McCabe C. A Simulation Study of the Self-Assembly of Coarse-Grained Skin Lipids. Soft Matter [print-electronic]. 2012 May 5/7/2012; 8(17): 4802-14. PMID: 22899964, PMCID: PMC3418889, DOI: 10.1039/C2SM07204A, ISSN: 1744-6848.

Taylor CB, Talib MF, McCabe C, Bu L, Adney WS, Himmel ME, Crowley MF, Beckham GT. Computational investigation of glycosylation effects on a family 1 carbohydrate-binding module. J. Biol. Chem [print-electronic]. 2012 Jan 1/27/2012; 287(5): 3147-55. PMID: 22147693, PMCID: PMC3270969, PII: M111.270389, DOI: 10.1074/jbc.M111.270389, ISSN: 1083-351X.

Booth BD, Vilt SG, Lewis JB, Rivera JL, Buehler EA, McCabe C, Jennings GK. Tribological durability of silane monolayers on silicon. Langmuir [print-electronic]. 2011 May 5/17/2011; 27(10): 5909-17. PMID: 21513320, DOI: 10.1021/la104778q, ISSN: 1520-5827.

Hadley KR, McCabe C. A structurally relevant coarse-grained model for cholesterol. Biophys. J. 2010 Nov 11/3/2010; 99(9): 2896-905. PMID: 21044587, PMCID: PMC2965958, PII: S0006-3495(10)01039-8, DOI: 10.1016/j.bpj.2010.08.044, ISSN: 1542-0086.

Redmill PS, McCabe C. Molecular dynamics study of the behavior of selected nanoscale building blocks in a gel-phase lipid bilayer. J Phys Chem B. 2010 Jul 7/22/2010; 114(28): 9165-72. PMID: 20583770, PMCID: PMC2925108, DOI: 10.1021/jp1039942, ISSN: 1520-5207.

Hadley KR, McCabe C. On the investigation of coarse-grained models for water: balancing computational efficiency and the retention of structural properties. J Phys Chem B. 2010 Apr 4/8/2010; 114(13): 4590-9. PMID: 20230012, PMCID: PMC2866007, DOI: 10.1021/jp911894a, ISSN: 1520-5207.

Hadley KR, McCabe C. A coarse-grained model for amorphous and crystalline fatty acids. J Chem Phys. 2010 Apr 4/7/2010; 132(13): 134505. PMID: 20387939, PMCID: PMC2859081, DOI: 10.1063/1.3360146, ISSN: 1089-7690.

Booth BD, Vilt SG, McCabe C, Jennings GK. Tribology of monolayer films: comparison between n-alkanethiols on gold and n-alkyl trichlorosilanes on silicon. Langmuir. 2009 Sep 9/1/2009; 25(17): 9995-10001. PMID: 19705895, DOI: 10.1021/la901165j, ISSN: 0743-7463.

Mazyar OA, Jennings GK, McCabe C. Frictional dynamics of alkylsilane monolayers on SiO2: effect of 1-n-butyl-3-methylimidazolium nitrate as a lubricant. Langmuir. 2009 May 5/5/2009; 25(9): 5103-10. PMID: 19338332, DOI: 10.1021/la804106f, ISSN: 0743-7463.

dos Ramos MC, Goff KD, Zhao H, McCabe C. Modeling the phase behavior of H2S+n-alkane binary mixtures using the SAFT-VR+D approach. J Phys Chem B [print-electronic]. 2008 Aug 8/7/2008; 112(31): 9417-27. PMID: 18630859, DOI: 10.1021/jp800397n, ISSN: 1520-6106.

Zhao H, Ding Y, McCabe C. Phase behavior of dipolar associating fluids from the SAFT-VR+D equation of state. J Chem Phys. 2007 Aug 8/28/2007; 127(8): 84514. PMID: 17764276, DOI: 10.1063/1.2756038, ISSN: 0021-9606.

Zhao H, dos Ramos MC, McCabe C. Development of an equation of state for electrolyte solutions by combining the statistical associating fluid theory and the mean spherical approximation for the nonprimitive model. J Chem Phys. 2007 Jun 6/28/2007; 126(24): 244503. PMID: 17614560, DOI: 10.1063/1.2733673, ISSN: 0021-9606.

Li HC, Lee CY, McCabe C, Striolo A, Neurock M. Ab initio analysis of the structural properties of alkyl-substituted polyhedral oligomeric silsesquioxanes. J Phys Chem A [print-electronic]. 2007 May 5/10/2007; 111(18): 3577-84. PMID: 17441697, DOI: 10.1021/jp0672757, ISSN: 1089-5639.

Zhao H, Morgado P, Gil-Villegas A, McCabe C. Predicting the phase behavior of nitrogen + n-alkanes for enhanced oil recovery from the SAFT-VR approach: examining the effect of the quadrupole moment. J Phys Chem B. 2006 Nov 11/30/2006; 110(47): 24083-92. PMID: 17125380, DOI: 10.1021/jp063444b, ISSN: 1520-6106.

Pan G, McCabe C. Prediction of viscosity for molecular fluids at experimentally accessible shear rates using the transient time correlation function formalism. J Chem Phys. 2006 Nov 11/21/2006; 125(19): 194527. PMID: 17129143, DOI: 10.1063/1.2364899, ISSN: 0021-9606.

Zhao H, McCabe C. Phase behavior of dipolar fluids from a modified statistical associating fluid theory for potentials of variable range. J Chem Phys. 2006 Sep 9/14/2006; 125(10): 104504. PMID: 16999538, DOI: 10.1063/1.2337624, ISSN: 0021-9606.

Ionescu TC, Qi F, McCabe C, Striolo A, Kieffer J, Cummings PT. Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanes. J Phys Chem B. 2006 Feb 2/16/2006; 110(6): 2502-10. PMID: 16471847, DOI: 10.1021/jp052707j, ISSN: 1520-6106.

Striolo A, McCabe C, Cummings PT. Thermodynamic and transport properties of polyhedral oligomeric sislesquioxanes in poly(dimethylsiloxane). J Phys Chem B. 2005 Aug 8/4/2005; 109(30): 14300-7. PMID: 16852797, DOI: 10.1021/jp045388p, ISSN: 1520-6106.

Sun L, Zhao H, Kiselev SB, McCabe C. Predicting mixture phase equilibria and critical behavior using the SAFT-VRX approach. J Phys Chem B. 2005 May 5/12/2005; 109(18): 9047-58. PMID: 16852077, DOI: 10.1021/jp044413o, ISSN: 1520-6106.