The following is a partial list of articles published since the start of this project. There is also a foundational bibliography available.
Baca, Helen; Carnes, Eric; Singh, Seema; Ashley, Carlee; Lopez, DeAnna; Brinker, C. Jeffrey, "Cell-Directed Assembly of Bio/Nano Interfaces—A New Scheme for Cell Immobilization," Accounts of Chemical Research, 40, 836-845.
Baca, HK; Ashley, C; Carnes, E; Lopez, D; Flemming, J; Dunphy, D; Singh, S; Chen, Z; Liu, N; Fan, HY, Lopez, GP; Brozik, SM; Werner-Washburne, M; Brinker, CJ, "Cell-Directed Assembly of Lipid-Silica Nanostructures Providing Extended Cell Viability," Science, July 2006, 313, p. 337-341.
Holden, M.A., Needham, D., and Bayley, H. (2007). Functional bionetworks from nanoliter water droplets. J Am Chem Soc, 129, 8650-8655.
M. Howland, A. W. Szmodis, B. Sanii, A. N. Parikh, Characterization of Physical Properties of Supported Membranes Using Quantitative Imaging Ellipsometry at Optical Wavelength, Biophys J, 92, 1306-1317, 2007 .
Jiang, YB; Liu, NG; Gerung, H; Cecchi, JL; Brinker, CJ, "Nanometer-thick conformal pore-sealing of selfassembled mesoporous silica by plasma-assisted atomic layer depostion," Journal of The American Chemical Society, August 30, 2006, 128, p. 11018-11019.
S. Joseph and N.R. Aluru, ``Hierarchical multiscale simulation of electrokinetic transport in silica nanochannels at the point of zero charge'', Langmuir, Vol. 22, No. 21, pp. 9041-9051, 2006.
D. Marreiro, Y. Tang, S. Aboud, E. Jakobsson and M. Saraniti , "Improving the efficiency of BD algorithms for biological systems simulations," Journal of Computational Electronics, Volume 6, Numbers 1-3, September, 2007.
D. Marreiro, M. Saraniti and S. Aboud, "Brownian dynamics simulation of charge transport in ion channels," J. Phys.: Condens. Matter, 19 No 21 (30 May 2007) 215203 (16pp).
Pandit SA, Khelashvili G, Jakobsson E, Grama A, Scott HL. "Lateral organization in lipid-cholesterol mixed bilayers." Biophys J. 2007 Jan 15;92(2):440-7. Epub 2006 Oct 27.
Pandit SA, Chiu SW, Jakobsson E, Grama A, Scott HL. Cholesterol surrogates: a comparison of cholesterol and 16:0 ceramide in POPC bilayers. Biophys J. 2007 Feb 1;92(3):920-7. Epub 2006 Oct 27.
A. V. Raghunathan and N.R. Aluru, ``Molecular understanding of osmosis in semipermeable membranes'', Physical Review Letters, Vol. 97, No. 2, Art. No. 024501, 2006.
A. V. Raghunathan and N.R. Aluru, ``Effect of size-asymmetric electrolyte on single-file osmosis'', Applied Physics Letters, Vol. 89, No. 6, Art. No. 064107, 2006.
Saraniti, M., Abound, S., Branlard, J., and Goodnick, S.M. (2006), “Particle-based simulation: An algorithmic perspective,” J Comput Electron (2006) 5:405–410.
S. Varma & E. Jakobsson. Structure and Dynamics of the cPLA2 C2 domain in Solution: Ca2+-bound and Cation-free states. Biophys. J., 92, 966-976, 2007.
S. Varma & S. B. Rempe, Coordination numbers of alkali metal ions in aqueous solution. Biophys Chem. 124, 192-199, 2006.
S. Varma & S. B. Rempe, Tuning Ion Coordination Architectures to Enable Selective Partitioning, Biophys J., 93, 1093-1099, 2007.
C. Y. Won, S. Joseph and N.R. Aluru, ``Effect of quantum partial charges on the structure and dynamics of water in single-walled carbon nanotubes'', Journal of Chemical Physics, Vol. 125, No. 11, Art. No. 114701, 2006.
Yang, Tsung-Han (Calvin); Yee, Chanel K.; Amweg, Meri L.; Singh, Seema; Kendall, Eric L.; Dattelbaum, Andrew M.; Shreve, Andrew P.; Brinker, C. Jeffrey; Parikh, Atul N. "Optical detection of ion-channel induced proton transport in supported phospholipid bilayers," NanoLetters, 7/8, 2446 -2451.
Raghunathan, A.V. and Aluru, N.R. (2006), "Molecular Understanding of Osmosis in Semipermeable Membranes," Physical Review Letters, 97, 024501.
Grossfield, A., Feller, S.E., and Pitman, M.C. (2006), "Contribution of Omega-3 Fatty Acids to the Thermodynamics of Membrane Protein Solvation," J. Phys. Chem. B., 110/18, 8907-8909.
Sotomayor, M., van der Straaten, T.A., Ravaioli, U., and Schulten, K. (2006), "Electrostatic Properties of the Mechanosensitive Channel of Small Conductance MscS," Biophysical Journal, 90, 3496-3510.
LaVan, D.A. and Cha, J.N. (2006), "Approaches for biological and biomimetic energy conversion," PNAS, 103/14, 5251-5255.
Grossfield, A., Feller, S.E., and Pitman, M.C. (2006), "A role for direct interactions in the modulation of rhodopsin by ω-3 polyunsaturated lipids," PNAS, 103/13, 4888-4893.
Chatterjee, A.N., Aluru, N.R., and Beebe, D.J. (2005), “Development and modeling of electrically triggered hydrogels for microfluidic applications,” Journal of Microelectromechanical Systems, 14/5, 1198- 1207.
Want, X., Kanapka, J., Ye, W. Aluru, N.R., and White, J. (2006), “Algorithms in FastStokes and Its Application to Micromachined Device Simulation,” IEEE Transactions On Computer-Aided Design Of Integrated Circuits And Systems, 25/2.
Chatterjee, A.N., Cannon, D.M., Gatimu, E.N., Sweedler, J.V., Aluru, N.R., and Bohn, P.W. (2005), “Modeling and Simulation of Ionic Currents in Three-Dimensional Microfluidic Devices with Nanofluidic Interconnects,” Journal of Nanoparticle Research, 7/4-5, 507-516.
Park, J.H., Sinnott, S.B., and Aluru, N.R. (2006), “Ion separation using a Y-junction carbon nanotube,” Nanotechnology, 17, 895-900.
De, S.K. and Aluru, N.R. (2006), “Complex nonlinear oscillations in electrostatically actuated microstructures,” Journal of Microelectromechanical Systems, 15/2, 355-369.
Qiao, J.G., Georgiadis, J.G., and Aluru, N.R. (2006), “Differential Ion Transport Induced Electroosmosis and Internal Recirculation in Heterogeneous Osmosis Membranes,” Nano Letters, 6/5, 995-999.
Zhao, H., Tang, Z., Li, G., and Aluru, N.R. (2006), “Quasiharmonic models for the calculation of thermodynamic properties of crystalline silicon under strain,” Journal of Applied Physics, 99, 064314.
Zhou, W., Huang, Y., Menard, E., Aluru, N.R., Rogers, J.A., and Alleyne, A.G. (2005), “Mechanism for stamp collapse in soft lithography” Applied Physics Letters, 87, 251925.
Varma, S., Chiu, S.-W., and Jakobsson, E. (2006), “The Influence of Amino Acid Protonation States on Molecular Dynamics Simulations of the Bacterial Porin OmpF,” Biophysical Journal, 90, 112-123.
Lu, D., Li, Y., Ravaioli, U., and Schulten, K. (2005), “Ion-Nanotube Terahertz Oscillator,” Physical Review Letters, 95, 246801.
Li, Y., Ravaioli, U., and Rotkin, S.V. (2006), “Metal-semiconductor transition and Fermi velocity renormalization in metallic carbon nanotubes,” Physical Review B, 73, 035415.
van der Straaten, T.A., Kathawala, G., and Ravaioli, U. (2006), “Device Engineering Approaches to the Simulation of Charge Transport in Biological Ion Channels,” Journal of Computational and Theoretical Nanoscience, 3/1, 42-62.
Jayasinghe, L., Miles, G., and Bayley, H. (2006), “Role of the Amino Latch of Staphylococcal -Hemolysin in Pore Formation,” Journal of Biological Chemistry, 281/4, 2195-2204.
Astier, Y., Bayley, H., and Howorka, S. (2005), “Protein components for nanodevies,” Current Opinion in Chemical Biology, 9/6, 576-584.
Miles, G., Jayasinghe, L., and Bayley, H. (2006), “Assembly of the Bi-component Leukocidin Pore Examined by Truncation Mutagenesis,” Journal of Biological Chemistry, 281/4, 2205-2214.
Holden, M.A., Jayasinghe, L., Daltrop, O., Mason, A., and Bayley, H. (2006), “Direct transfer of membrane proteins from bacteria to planar bilayers for rapid screening by single-channel recording,” Nature Chemical Biology, 2/6, 314-318.
George, P.M., LaVan, D.A., Burdick, J.A., Chen, C.-Y., Liang, E., and Langer, R. (2006), “Electrically controlled drug delivery from biotin-doped conductive polypyrrole,” Advanced Materials, 18/5, 577-581.
Kunisaki, S.M., Fuchs, J.R., Kaviani, A., Oh, J.T., LaVan, D.A., Vacanti, J.P., Wilson, J.M., Fauza, D.O. (2006), “Diaphragmatic repair through fetal tissue engineering: a comparison between mesenchymal amniocyte- and myoblast-based constructs,” Journal of Pediatric Surgery, 41/1, 34-39.
Lundstrom, G. and Klimeck, G. (2006), “The NCN: Science, Simulation, and Cyber Services,” 2006 IEEE Conference on Emerging Technologies – Nanoelectronics, Jan. 2006, 496-500.
Rahman, A., Klimeck, G., and Lundstrom, M. (2006), “Novel channel materials for ballistic nanoscale MOSFETs-bandstructure effects,” IEEE International Electron Devices Meeting, 2005, IEDM Technical Digest, Dec. 2005, 601-604.
Kharche, N., Heitzinger, C., Klimeck, G., Luisier, M., and Boykin, T. (2006), “Bandstructure Effects in Unstructured AlGaAs Nanowires,” American Physical Society, March Meeting.
Klimeck, G. and Stettler, M. (2005), “Modeling and simulation nanowires and nanotubes,” IEEE International Electron Devices Meeting, 2005, IEDM Technical Digest, Dec. 2005, 517.
Neophytou, N., Ahmed, S., Kienle, D., Lundstrom, M., and Klimeck, G. (2006), “Building and Deploying Community Nanotechnology Software Tools on nanoHUB.org -- Non-Equilibrium Green's Function Simulations of the Impact of Atomic Defects on the Performance of Carbon Nanotube Transistors,” American Physical Society, March Meeting.
Martins, A.S., Boykin, T.B., Klimeck, G., and Koiller, B. (2005), “Conduction-band tight-binding description for Si applied to P donors,” Physical Review B, 72, 193204.
Fiori, G., Iannaccone, G., and Klimeck, G. (2005), “A Three-dimensional simulation study of the performance of Carbon Nanotube Field Effect Transistors with doped reservoirs and realistic geometry," Condensed Matter, 0512275.
Boykin, T.B., Kharche, N., and Klimeck, G. (2006), “Allowed wavevectors under the application of incommensurate periodic boundary conditions,” European Journal of Physics, 27, 5-10.
Fiori, G., Iannaccone, G., and Klimeck, G. (2005), “Performance of carbon nanotube field effect transistors with doped source and drain extensions and arbitrary geometry,” IEEE International Electron Devices Meeting, 2005, IEDM Technical Digest, Dec. 2005, 522-525.
Ahmed, S., Vasileska, D., Klimeck, G., and Ringhofer, C. (2006), “Efficacy of the Thermalized Quantum Potential Approach for Modeling Nanoscale Semiconductor Devices,” American Physical Society, March Meeting.
Klimeck, G. and Lundstrom, M. (2006), “nanoHUB.org - Towards On-Line Simulation for Materials and Nanodevices,” American Physical Society, March Meeting.
Yanik, A.A., Klimeck, G., and Datta, S. (2006), “Quantum Transport with Spin Dephasing: A Nonequilibrium Green's Function Approach,” Condensed Matter, 0605037.
Jing G., Hasan, S., Javey, A., Bosman, G., and Lundstrom, M. (2005), “Assessment of high-frequency performance potential of carbon nanotube transistors,” IEEE Transactions on Nanotechnology, 4/6, 715-721.
Koswatta, S.O. and Lundstrum, M. (2005), “Simulation of phonon-assisted band-to-band tunneling in carbon nanotube field-effect transistors,” Applied Physics Letters, 87, 253107.
Koswatta, S.O., Nikonov, D.E., and Lundstrom, M.S. (2005), “Computational study of carbon nanotube p-i-n tunnel FETs,” IEEE In-ternational Electron Devices Meeting, 2005, IEDM Technical Digest, Dec. 2005, 518-521.
Hasan, S., Alam, A., and Lundstrom, M. (2006), “The role of self-heating and hot-phonons in metallic single walled carbon nanotubes, “ Condensed Matter, 0602366.
Koswatta, S.O., Hasan, S., Lundstrom, M.S., Anantram, M.P., and Nikonov, D.E. (2005), “Ballisticity of nanotube FETs: Role of phonon energy and gate bias,” Condensed Matter, 0511723.
Koswatta, S.O., Hasan, S., Lundstrom, M.S., Anantram, M.P., and Nikonov, D.E. (2006), “Phonon scattering in Carbon Nanotube Field Effect Transistors -- an NEGF Treatment,” American Physical Society, March Meeting.
Pandit, S.A. and Scott, H.L. (2006), “Molecular-dynamics simulation of a ceramide bilayer,” Journal of Chemical Physics, 124/1, 014708.
Cordero-Morales, J.F., Cuello, L.G., Zhao, Y., Jogini, V., Cortes, D.M., Roux, B., and Perozo, E. (2006), “Molecular determinants of gating at the potassium-channel selectivity filter,” Nature Structural & Molecular Biology, 13, 311-318.
Allen, T.W., Andersen, O.S., and Roux B. (2006), “Molecular dynamics - potential of mean force calculations as a tool for understanding ion permeation and selectivity in narrow channels,” Biophysical Chemistry.
Allen, T.W., Andersen, O.S., and Roux B. (2006), “Ion Permeation through a Narrow Channel: Using Gramicidin to Ascertain All-Atom Molecular Dynamics Potential of Mean Force Methodology and Biomolecular Force Fields,” Biophysical Journal, 90, 3447-3468.
Sezer, D. and Roux, B. (2006), “Using Molecular Dynamics simulations in the analysis of Electron Spin Resonance spectra,” American Physical Society, March Meeting.
Lamoureux, G. and Roux, B. (2006), “Absolute Hydration Free Energy Scale for Alkali and Halide Ions Established from Simulations with a Polarizable Force Field,” Journal of Physical Chemistry, 110/7, 3308-3322.
Robertson, J.L. and Roux, B. (2005), “One channel: open and closed,” Structure, 10, 1463-1472.
Banavali, N.K. and Roux, B. (2005), “The N-terminal end of the catalytic domain of SRC kinase Hck is a conformational switch implicated in long-range allosteric regulation,” Structure, 11, 1715-1723.
Lague, P., Roux, B., and Pastor, R.W. (2005), “Molecular dynamics simulations of the influenza hemagglutinin fusion peptide in micelles and bilayers: conformational analysis of peptide and lipids,” Journal of Molecular Biology, 354/5.
Lamoureux G., Harder, E., Vorobyov, I.V., Roux, B., Mackerell, A.D. (2006), “A polarizable model of water for molecular dynamics simulations of biomolecules,” Chemical Physics Letters, 418, 245-249.
Saraniti, M., Marreiro, D., and Aboud, S. (2006), “The Dependence of Ionic Conduction on the Dielectric Properties of Ion Channels,” American Physical Society, March Meeting.
Lincoln, J.E., Boling, M., Parikh, A.N., Yeh, Y., Glichrist, D.G., and Morse, L.S. (2006), “Fas Signaling Induces Raft Coalescence That Is Blocked by Cholesterol Depletion in Human RPE Cells Undergoing Apoptosis,” Investigative Ophthalmology and Visual Science, 47, 2172-2178.
Brozell, A.M., Muha, M.A., Sanii, B., and Parikh, A.N. (2005), “A Class of Supported Membranes: Formation of Fluid Phospholipid Bilayers on Photonic Band Gap Colloidal Crystals,” Journal of the American Chemical Society, 128/1, 62-63.
Leung, K. and Rempe, S.B. (2006), “Ab initio rigid water: effect on water structure, ion hydration, and thermodynamics,” Physical Chemistry Chemical Physics, 8/18, 2153-2162.
Leung, K., Rempe, S.B., and Lorenz, C.D. (2006), “Salt Permeation and Exclusion in Hydroxylated and Functionalized Silica Pores,” Physical Review Letters, 96, 095504.
Leung, K., Rempe, S.B., Schultz, P.A., Sproviero, E.M., Batista, V.S., Chandross, M.E., and Medforth, C.J. (2006), “Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields,” Journal of the American Chemical Society, 128/11, 3659-3668.
Lorenz, C., Rempe, S.B., Stevens, M., Grest, G., and Tsige, M. (2006), “Simulation study of water/silicon oxide interface,” American Physical Society, March Meeting.
Musson, L.C., Ho, P., Plimpton, S.J., and Schmidt, R.C. (2005), “Feature length-scale modeling of LPCVD and PECVD MEMS fabrication processes,” Microsystem Technologies, 12/1-2, 137-142.
Janssens, K.G.F., Olmsted, D., Holm, E.A., Foiles, S.M., Plimpton, S.J., and Derlet, P.M. (2006), “Computing the mobility of grain boundaries,” Nature Materials, 5, 124-127.
Plimpton, S.J., Heffernan, J., Sasaki, D.Y., Frischknecht, A.L., Stevens, M.J., and Frink, L.J.D. (2005), “Modeling Biomembranes,” Sandia National Laboratories Technical Report, SAND2005-6635.
Baca, H.K., Ashley, C., Carnes, E., Lopez, D., Flemming, J., Dunphy, D., Singh, S., Chen, Z., Liu, N., Fan, H.Y., López, G.P., Brozik, S.M., Werner-Washburne, M., Brinker, C.J. (2006), “Cell-directed assembly of the bio-nano interface,” Science, 313/5785, 337-341.
Singh, S., Houston, J., van Swol, F., and Brinker, C.J. (2006), “Superhydrophobicity: Drying transition of confined water,” Nature, 442, 526-526.
Rodriguez, A.T., Chen, M., Chen, Z., Brinker, C.J., and Fan, H. (2006), “Nanoporous carbon nanotubes synthesized through confined hydrogen-bonding self-assembly,” Journal of The American Chemical Society, 128/29, 9276-9277.
Pang, J.B., Yang, L., McCaughey, B., Peng, H.S., Ashbaugh, H.S., Brinker, C.J., and Lu, Y.F. (2006), “Thermochromatism and structural evolution of metastable polydiacetylenic crystals,” Journal of Physical Chemistry B, 110, 7221-7225.
Peng, H.S., Tang, J., Yang, L., Pang, J.B., Ashbaugh, H.S., Brinker, C.J., Yang, Z.Z., and Lu, Y.F. (2006), “Responsive periodic mesoporous plydiacetylene/silica nanocomposites,” Journal of the American Chemical Society, 128, 5304-5305.
Fan, H.Y., Wright, A., Gabaldon, J., Rodriguez, A., Brinker, C.J., and Jiang, Y.B. (2006), “Three-dimensionally ordered gold nanocrystal/silica superlattice thin films synthesized via sol-gel self-assembly,” Advanced Functional materials, 16, 891-895.
Fan, H.Y., Gabaldon, J., Brinker, C.J., and Jiang, Y.B. (2006), “Ordered nanocrystal/silica particles self-assembled from nanocrystal micelles and silica,” Chemical Communications, 22, 2323-2325.
Jiang, X.M. and Brinker, C.J. (2006), “Aerosol-assisted self-assembly of single-crystal core/nanoporous shell particles as model controlled release capsules,” Journal of the American Chemical Society, 128/14, 4512-4513.
Pang, J.B., Yang, L., Loy, D.A., Peng, H.S., Ashbaugh, H.S., Mague, J., Brinker, C.J., and Lu, Y.F. (2006), “Mesoscopically ordered organosilica and carbon-silica hybrids with uniform morphology by surfactant-assisted self-assembly of organo bis-silanetriols,” Chemical Communications, 14, 1545-1547.
Gerung, H., Boyle. T.J., Tribby, L.J., Bunge, S.D., Brinker, C.J., and Han, S.M. (2006), “Solution synthesis of germanium nanowires using a Ge2+ alkoxide precursor,” Journal of the American Chemical Society, 128, 5244-5250.
Fan, H.Y., Leve, E., Gabaldon, J., Wright, A., Haddad, R.E., and Brinker, C.J. (2006), “Ordered two- and three-dimensional arrays self-assembled from water-soluble nanocrystal-micelles,” Advanced Materials, 17/21, 2587-2590.