@article{narayan_adiga_pellin_curtiss_stafslien_chisholm_monteiro-riviere_brigmon_elam_2010, title={Atomic layer deposition of nanoporous biomaterials}, volume={13}, ISSN={["1873-4103"]}, url={http://www.scopus.com/inward/record.url?eid=2-s2.0-77949425892&partnerID=MN8TOARS}, DOI={10.1016/s1369-7021(10)70035-3}, abstractNote={Due to its chemical stability, uniform pore size, and high pore density, nanoporous alumina is being investigated for use in biosensing, drug delivery, hemodialysis, and other medical applications. In recent work, we have examined the use of atomic layer deposition for coating the surfaces of nanoporous alumina membranes. Zinc oxide coatings were deposited on nanoporous alumina membranes using atomic layer deposition. The zinc oxide-coated nanoporous alumina membranes demonstrated antimicrobial activity against Escherichia coli and Staphylococcus aureus bacteria. These results suggest that atomic layer deposition is an attractive technique for modifying the surfaces of nanoporous alumina membranes and other nanostructured biomaterials.}, number={3}, journal={MATERIALS TODAY}, author={Narayan, Roger J. and Adiga, Shashishekar P. and Pellin, Michael J. and Curtiss, Larry A. and Stafslien, Shane and Chisholm, Bret and Monteiro-Riviere, Nancy A. and Brigmon, Robin L. and Elam, Jeffrey W.}, year={2010}, month={Mar}, pages={60–64} }
 @article{narayan_adiga_pellin_curtiss_hryn_stafslien_chisholm_shih_shih_lin_et al._2010, title={Atomic layer deposition-based functionalization of materials for medical and environmental health applications}, volume={368}, ISSN={["1471-2962"]}, url={http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=ORCID&SrcApp=OrcidOrg&DestLinkType=FullRecord&DestApp=WOS_CPL&KeyUT=WOS:000275810800010&KeyUID=WOS:000275810800010}, DOI={10.1098/rsta.2010.0011}, abstractNote={
            Nanoporous alumina membranes exhibit high pore densities, well-controlled and uniform pore sizes, as well as straight pores. Owing to these unusual properties, nanoporous alumina membranes are currently being considered for use in implantable sensor membranes and water purification membranes. Atomic layer deposition is a thin-film growth process that may be used to modify the pore size in a nanoporous alumina membrane while retaining a narrow pore distribution. In addition, films deposited by means of atomic layer deposition may impart improved biological functionality to nanoporous alumina membranes. In this study, zinc oxide coatings and platinum coatings were deposited on nanoporous alumina membranes by means of atomic layer deposition. PEGylated nanoporous alumina membranes were prepared by self-assembly of 1-mercaptoundec-11-yl hexa(ethylene glycol) on platinum-coated nanoporous alumina membranes. The pores of the PEGylated nanoporous alumina membranes remained free of fouling after exposure to human platelet-rich plasma; protein adsorption, fibrin networks and platelet aggregation were not observed on the coated membrane surface. Zinc oxide-coated nanoporous alumina membranes demonstrated activity against two waterborne pathogens,
            Escherichia coli
            and
            Staphylococcus aureus
            . The results of this work indicate that nanoporous alumina membranes may be modified using atomic layer deposition for use in a variety of medical and environmental health applications.
          }, number={1917}, journal={PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES}, author={Narayan, Roger J. and Adiga, Shashishekar P. and Pellin, Michael J. and Curtiss, Larry A. and Hryn, Alexander J. and Stafslien, Shane and Chisholm, Bret and Shih, Chun-Che and Shih, Chun-Ming and Lin, Shing-Jong and et al.}, year={2010}, month={Apr}, pages={2033–2064} }
 @article{adiga_brenner_2010, title={Molecular Basis for Neurofilament Heavy Chain Side Arm Structure Modulation by Phosphorylation}, volume={114}, ISSN={["1932-7447"]}, DOI={10.1021/jp905671u}, abstractNote={The role of phosphorylation of neurofilament side arms in neurofilament transport and in several neuromuscular diseases is a topic of active research. However, owing to the lack of a secondary structure of the side arms, little is known about the precise nature of the structural modifications caused by this important post-translational modification. Here, we probe the effect of phosphorylation on the structure of the C-terminal domain of the human neurofilament heavy chain NFH using molecular dynamics simulations. Our study indicates that the unphosphorylated NFH side arm is unstructured and characterized by several flexible loops stabilized by salt bridges. Phosphorylation of multiple SER residues is shown to destabilize these bridges due to electrostatic repulsion and thereby increase side arm size. We demonstrate that phosphorylation acts locally by modulating intramolecular electrostatic interactions to cause global changes in the otherwise disordered side arm. Our findings have implications for under...}, number={12}, journal={JOURNAL OF PHYSICAL CHEMISTRY C}, author={Adiga, Shashishekar P. and Brenner, Donald W.}, year={2010}, month={Apr}, pages={5410–5416} }
 @article{adiga_brenner_2007, title={Toward designing smart nanovalves: Modeling of flow control through nanopores via the helix-coil transition of grafted polypeptide chains}, volume={40}, ISSN={["0024-9297"]}, DOI={10.1021/ma0617522}, abstractNote={Nanopores modified with stimuli-responsive polypeptide chains offer a smart flow-control mechanism. These unique materials have potential wide-ranging applications including smart drug delivery, bioimplants, and molecular machines. Here, we develop a continuum method to analyze flow control through nanopores grafted with polypeptide chains. The helix−coil transition of the polypeptide chains triggered by pH change enables flow regulation. The conformational transition is treated within the Zimm−Bragg model to determine the monomer density profile of the grafted layer inside a nanopore as a function of pH. The Brinkman equation for flow through porous materials is then used to calculate the flow rate. The results are compared with recent experiments in which pH-responsive water permeation through a poly(l-glutamic acid) grafted nanoporous membrane is achieved. The results establish that polymer statistical mechanics combined with a continuum porous layer treatment of flow through the polypeptide grafted na...}, number={4}, journal={MACROMOLECULES}, author={Adiga, Shashishekar P. and Brenner, Donald W.}, year={2007}, month={Feb}, pages={1342–1348} }
 @article{areshkin_shenderova_schall_adiga_brenner_2004, title={A self-consistent tight binding model for hydrocarbon systems: application to quantum transport simulation}, volume={16}, ISSN={["1361-648X"]}, DOI={10.1088/0953-8984/16/39/018}, abstractNote={A self-consistent environment-dependent (SC-ED) tight binding (TB) method for hydrocarbons that was developed for quantum transport simulations is presented. The method builds on a non-self-consistent environment-dependent TB model for carbon (Tang et al 1996 Phys. Rev. B 53 979) with parameters added to describe hydrocarbon bonds and to account for self-consistent charge transfer. The SC-EDTB model assumes an orthogonal basis set. Orthogonality is a key element for adapting the SC-EDTB scheme to transport problems because it substantially increases the efficiency of the Newton–Raphson algorithm used to accelerate self-consistency convergence under non-equilibrium conditions. Compared to most existing TB schemes the SC-EDTB scheme is distinctive in two respects. First, self-consistency is added through the exact evaluation of Hartree and linear expansion of exchange integrals. All Hamiltonian elements belonging to the same atom are affected by charge transfer, not just the diagonal elements. The second distinction is the choice of SC-EDTB parameters; they were fitted to Mulliken populations and eigenvalue spectra rather than energies or elastic properties. The former are directly related to the conductivity and potential profile, which are essential for transport simulation. No two-centre repulsive term parametrization was performed. The functionality of the method is exemplified by computing I–V curves, non-equilibrium potential profiles and current density for a resonant tunnelling device.}, number={39}, journal={JOURNAL OF PHYSICS-CONDENSED MATTER}, author={Areshkin, DA and Shenderova, OA and Schall, JD and Adiga, SP and Brenner, DW}, year={2004}, month={Oct}, pages={6851–6866} }
 @article{areshkin_shenderova_adiga_brenner_2004, title={Electronic properties of diamond clusters: self-consistent tight binding simulation}, volume={13}, ISSN={["1879-0062"]}, DOI={10.1016/j.diamond.2004.04.012}, abstractNote={A self-consistent environment-dependent tight binding method is used to examine electron emission-related properties of hydrogen passivated nano-diamond (ND) particles. For sizes larger than 2.5 nm particle bandgap was found to be equal to the bandgap of bulk diamond. Coulomb potential distributions and electron affinities of clusters were found to be insensitive to the particle size if it exceeds 1.0 nm. Tunneling probabilities for homogeneous and inhomogeneous emission models were estimated. The simulation results indicate that the low emission threshold for hydrogen passivated diamond nano-clusters is due to hydrogen-assisted emission from the edges of small unpassivated islands. Essentially the same mechanism is claimed to be responsible for good emission properties of hydrogen passivated diamond films by Ristein [Diam. Relat. Mater. 9, 1129 (2000)].}, number={10}, journal={DIAMOND AND RELATED MATERIALS}, author={Areshkin, DA and Shenderova, OA and Adiga, SP and Brenner, DW}, year={2004}, month={Oct}, pages={1826–1833} }
 @article{adiga_brenner_2002, title={Virtual molecular design of an environment-responsive nanoporous system}, volume={2}, ISSN={["1530-6984"]}, DOI={10.1021/nl025527j}, abstractNote={Molecular dynamics simulations have been used to explore a “smart” nanoporous system that can open and close in response to environmental conditions. The dynamic pore sizing capability is produced by a rod-globule transition in comb polymer molecules that are anchored to the inside of a nanometer-scale pore. The simulations indicate that changing the solvent quality can produce a significant change in pore opening, which in turn can be used to selectively trap large molecules while allowing smaller molecules to diffuse freely through the pore. The simulation results suggest that nanoporous systems of this type could be designed to respond to changes in environmental conditions such as pH, temperature, and solute concentration, with a variety of potential applications including smart drug delivery, controlled chemical release, ultrafiltration, and as molecular sieves.}, number={6}, journal={NANO LETTERS}, author={Adiga, SP and Brenner, DW}, year={2002}, month={Jun}, pages={567–572} }