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Articles 751 - 780 of 962

Full-Text Articles in Chemistry

Effect Of Polarizability Of Halide Anions On The Ionic Salvation In Water Clusters, S. Yoo, Y.A. Lei, Xiao Cheng Zeng Sep 2003

Effect Of Polarizability Of Halide Anions On The Ionic Salvation In Water Clusters, S. Yoo, Y.A. Lei, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Molecular dynamics simulation has been performed to study the effect of the polarizabilities of model anions on the ionic solvation in water clusters. The primary focus is given to the surface versus interior solvation behavior of the anions. To this end, various combinations of polarizable/nonpolarizable water and anion models were considered. Using the nonpolarizable TIP4P water with polarizable Cl2 and Br2 models, the Cl2 is fully solvated inside the (H2O) 60 cluster, whereas the Br2 is partially solvated at the surface of the cluster. However, when the polarizability of the Br2 is turned …

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Global Geometry Optimization Of Silicon Clusters Described By Three Empirical Potentials, S. Yoo, Xiao Cheng Zeng Jul 2003

Global Geometry Optimization Of Silicon Clusters Described By Three Empirical Potentials, S. Yoo, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

The “basic-hopping” global optimization technique developed by Wales and Doye is employed to study the global minima of silicon clusters Sin (3<nnnn=17, as opposed to n=19. For larger SW clusters (20<n n =20. In particular, the overall structural features of SW Si21, Si23, Si25, and Si28 are nearly identical to the MSW counterparts. With the SW Si21 as the starting structure, a geometric optimization at the B3LYP/6-31G(d) level of density-functional theory yields an isomer similar to the ground-stateisomer of Si21 reported by Pederson et …

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Bulk And Interfacial Properties Of A Dipolar-Quadrupolar Fluid In A Uniform Electric Field: A Density-Functional Approach, V.B. Warshavsky, Xiao Cheng Zeng Jul 2003

Bulk And Interfacial Properties Of A Dipolar-Quadrupolar Fluid In A Uniform Electric Field: A Density-Functional Approach, V.B. Warshavsky, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

We have studied the bulk and interfacial properties of a dipolar-quadrupolar fluid based on an extended modified mean-field density-functional theory. Effects of a uniform electric field on the bulk and interfacial properties are also studied. Results of the coexisting vapor-liquid densities, interfacial profiles of the density and orientation order parameters, the surface tension, and their dependence on the temperature, magnitude of molecule dipole and quadrupole moment, and the applied field are obtained. In general, we find that the applied field increases the critical temperature, broadens the vapor-liquid coexistence curves, and reduces the surface tension. We also find that if the …

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Resonant Tunneling In Magnetoresistive Ni/Nio/Co Nanowire Junctions, Andrei Sokolov, Ildar F. Sabiryanov, Evgeny Y. Tsymbal, Bernard Doudin, Xingzhong Li, Jody G. Redepenning May 2003

Resonant Tunneling In Magnetoresistive Ni/Nio/Co Nanowire Junctions, Andrei Sokolov, Ildar F. Sabiryanov, Evgeny Y. Tsymbal, Bernard Doudin, Xingzhong Li, Jody G. Redepenning

Department of Chemistry: Faculty Publications

Magnetotransport studies performed on electrodeposited Ni/NiO/Co nanojunctions show a broad distribution of magnetoresistance values spanning from +40% to –25%, with an average of about 2%, corresponding to observations on large-area junctions. The dispersion in the results can be understood in terms of tunneling via localized states in the barrier. Calculations based on Landauer–Büttiker theory explain this behavior in terms of disorder-driven statistical variations in magnetoresistance with a finite probability of the inversion of tunnel magnetoresistance sign due to resonant tunneling.

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Ab Initio Studies Of Quasi-One-Dimensional Pentagon And Hexagon Ice Nanotubes, Jaeil Bai, C.-R. Su, R. D. Parra, Xiao Cheng Zeng, H. Tanaka, K. Koga, J.-M. Li Mar 2003

Ab Initio Studies Of Quasi-One-Dimensional Pentagon And Hexagon Ice Nanotubes, Jaeil Bai, C.-R. Su, R. D. Parra, Xiao Cheng Zeng, H. Tanaka, K. Koga, J.-M. Li

Xiao Cheng Zeng Publications

Ab initio plane-wave total-energy calcuation is carried out to study the relative stability of the quasi-one-dimensional (Q1D) pentagon and hexagon ice nanotubes. Electronic structure calculations indicate the two Q1D ice nanotubes have nearly the same band structures and energy bandgap as those of proton-ordered bulk ice Ih . Ab initio molecular-orbital and density-functional theory calculations, as well as three classical potential models of water, are also employed to investigate the relative stability of the pentagon and hexagon water clusters (H2O) 30, (H2O) 60 , and (H2O) 120 . Clusters of this kind …

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Cooperative Effects In One-Dimensional Chains Of Three-Center Hydrogen Bonding Interactions, Ruben D. Parra, Satya S. Bulusu, Xiao Cheng Zeng Feb 2003

Cooperative Effects In One-Dimensional Chains Of Three-Center Hydrogen Bonding Interactions, Ruben D. Parra, Satya S. Bulusu, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Cooperative effects in a one-dimensional network of intermolecular bifurcated hydrogen bonding interactions are investigated by means of ab initio calculations. The trans–trans conformation of the diformamide molecule is used as a basic motif to model a chain of bifurcated H bonds. In this model system, the two proton–acceptor atoms belong to the same molecule. The one-dimensional network is modeled then by periodically stacking up to 12 molecules of the unit motif. Different indicators of H-bond strength such as energetic, structural, dielectric, vibrational frequencies, and isotropic chemicals shifts consistently show significant cooperative effects in the chains. The dissociation energy in the …

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Structures And Stabilities Of Small Silicon Clusters: Ab Initio Molecular-Orbital Calculations Of Si7–Si11, Xiaolei Zhu, Xiao Cheng Zeng Feb 2003

Structures And Stabilities Of Small Silicon Clusters: Ab Initio Molecular-Orbital Calculations Of Si7–Si11, Xiaolei Zhu, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Ab initio all-electron molecular-orbital calculations have been carried out to study the structure and relative stability of small silicon clusters (Sin , n=7 – 11). A number of low-energy geometric isomers are optimized at the second-order Møller–Plesset (MP2) MP2/6-31G(d) level. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The total energies of stable isomers are computed at the coupled-cluster single and double substitutions (including triple excitations) [CCSD(T)] CCSD(T)/6-31G(d) level. The calculated binding energies per atom at both the MP2/6-31G(d) and CCSD(T)/6-31G(d) levels agree with …

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Oligothiophenes And Synthesis Thereof, Andrzej Rajca Jan 2003

Oligothiophenes And Synthesis Thereof, Andrzej Rajca

Department of Chemistry: Faculty Publications

Novel oligothiophenes and intermediates therefor are disclosed together with a process for synthesizing them. The oligothiophenes are in the form of a helix which contains five-membered rings unsaturated heterocycles that are cross-conjugated and annelated into a helix.

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Loading Microcolumns For The Separation Of Analytes From A Sample In The Millisecond Time Scale, David S. Hage, William A. Clarke Dec 2002

Loading Microcolumns For The Separation Of Analytes From A Sample In The Millisecond Time Scale, David S. Hage, William A. Clarke

David Hage Publications

The present invention generally relates to a microcolumn capable of separating an analyte from a sample in the millisecond time domain. The microcolumn is capable of such rapid separation by employing small column volumes that can tolerate medium to high flow rates. The invention also relates to a method of loading a microcolumn capable of separating an analyte from a sample in the millisecond time domain using plural injections of the packing material.

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Monte Carlo Simulation Of Vapor–Liquid Binodal Of Water, S. Yoo, Xiao Cheng Zeng Nov 2002

Monte Carlo Simulation Of Vapor–Liquid Binodal Of Water, S. Yoo, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Among many popular potential models of water, the nonpolarizable four-site TIP4P potential is one of the more widely used. Recently, two new potential models of water on the basis of the TIP4P potential have been developed. One is the four-site Dang–Chang polarizable potential and another is the five-site TIP5P potential. The former is designed to describe not only bulk and interfacial properties of liquid water but also microclusters of water. The nonpolarizable TIP5P potential is the latest version in the TIP series from the Jorgensen group. Compared with the TIP4P potential, for example, the TIP5P potential gives a much improved …

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Effect Of An Electric Field On The Surface Tension Of A Dipolar-Quadrupolar Fluid And Its Implication For Sign Preference In Droplet Nucleation, V.B. Warshavsky, Xiao Cheng Zeng Nov 2002

Effect Of An Electric Field On The Surface Tension Of A Dipolar-Quadrupolar Fluid And Its Implication For Sign Preference In Droplet Nucleation, V.B. Warshavsky, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

The effect of a uniform electric field on interfacial properties of dipolar-quadrupolar fluids is investigated by using the density-functional theory. As in the case of purely dipolar fluids the (thermodynamic) surface tension is always altered by the external field, regardless of the direction of the field. However, unlike the purely dipolar fluids, for two given external fields with the same strength but exactly opposite direction the magnitude of variation in the surface tension is different. This apparent symmetry breaking by reversing the field direction suggests a new molecular mechanism to explain the phenomenon of sign preference in droplet formation on …

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Creating Nanocavities Of Tunable Sizes: Hollow Helices, Bing Gong, Huaqiang Zeng, Jin Zhu, Lihua Yuan, Yaohua Han, Shizhi Cheng, Mako Furukawa, Ruben D. Parra, Audrey Y. Kovalevsky, Jeffrey L. Mills, Ewa Skrzypczak-Jankun, Suzana Martinovic, Richard D. Smith, Chong Zheng, Thomas Szyperski, Xiao Cheng Zeng Sep 2002

Creating Nanocavities Of Tunable Sizes: Hollow Helices, Bing Gong, Huaqiang Zeng, Jin Zhu, Lihua Yuan, Yaohua Han, Shizhi Cheng, Mako Furukawa, Ruben D. Parra, Audrey Y. Kovalevsky, Jeffrey L. Mills, Ewa Skrzypczak-Jankun, Suzana Martinovic, Richard D. Smith, Chong Zheng, Thomas Szyperski, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

A general strategy for creating nanocavities with tunable sizes based on the folding of unnatural oligomers is presented. The backbones of these oligomers are rigidified by localized, threecenter intramolecular hydrogen bonds, which lead to well-defined hollow helical conformations. Changing the curvature of the oligomer backbone leads to the adjustment of the interior cavity size. Helices with interior cavities of 10 Å to >30 Å across, the largest thus far formed by the folding of unnatural foldamers, are generated. Cavities of these sizes are usually seen at the tertiary and quaternary structural levels of proteins. The ability to tune molecular dimensions …

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Bulk And Interfacial Properties Of Quadrupolar Fluids, V.B. Warshavsky, Xiao Cheng Zeng Aug 2002

Bulk And Interfacial Properties Of Quadrupolar Fluids, V.B. Warshavsky, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

We extend Teixeira and Telo da Gama’s density-functional approach [J. Phys.: Condens. Matter 3, 111 (1991)] to study the vapor–liquid phase equilibria and planar interfacial properties of quadrupolar fluids. The density profile, surface ordering, surface polarization, and surface tension of quadrupolar fluids are evaluated. Particular attention is given to the temperature and quadrupole-strength dependence. It is found that the interfacial molecular ordering can arise entirely due to the quadrupole–quadrupole interaction. It is also found that the bulk-phase properties of the quadrupolar fluids satisfy the law of correspondence states. The reduced surface potential and surface tension can be well correlated by …

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Heterogeneous Nucleation On Mesoscopic Wettable Particles: A Hybrid Thermodynamic/Density-Functional Theory, T.V. Bykov, Xiao Cheng Zeng Jul 2002

Heterogeneous Nucleation On Mesoscopic Wettable Particles: A Hybrid Thermodynamic/Density-Functional Theory, T.V. Bykov, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

A hybrid thermodynamic and density-functional theory for heterogeneous nucleation on mesoscopic wettable particles is developed. The nonlocal density-functional theory (DFT) is on basis of the weighted-density approximation (WDA) of Tarazona. The model system consists of a Lennard-Jones (LJ) fluid and a 9–3 LJ wall for the solid particle. Effects of the droplet curvature and compressibility are accounted for in the theory. A by-product of this work is the calculation of the Tolman length using the WDA-DFT (Appendix A). Important characteristics of the heterogeneous nucleation, including the chemical potential of the liquid condensate, the free energy of droplet formation, and the …

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A Model For Mechanochemical Transformations: Applications To Molecular Hardness, Instabilities, And Shock Initiation Of Reaction, Tadeusz Luty, Piotr Ordon, Craig J. Eckhardt Jul 2002

A Model For Mechanochemical Transformations: Applications To Molecular Hardness, Instabilities, And Shock Initiation Of Reaction, Tadeusz Luty, Piotr Ordon, Craig J. Eckhardt

Craig J. Eckhardt Publications

A basic theoretical structure for mechanochemical transformations based on prior models for solid-state reactions and HOMO–LUMO (highest occupied molecular orbital–lowest unoccupied molecular orbital) gap closing produces the concept of distortion-induced molecular electronic degeneracy (DIMED) of the highest occupied and lowest unoccupied molecular orbitals of an energetic molecule. Both intermolecular and intramolecular charge transfer are involved. The resulting distortion-induced local instability, a mechanochemical effect, leads to chemical transformations and can be analyzed by renormalization of the molecular hardness through the molecular deformation energy. Linear combinations of normal modes are shown to be useful for description of the mechanically induced reaction path. …

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Direct Haplotyping Of Kilobase-Size Dna Using Carbon Nanotube Probes, Adam T. Woolley, Chantal Guillemette, Chin Li Cheung, David E. Housman, Charles M. Lieber May 2002

Direct Haplotyping Of Kilobase-Size Dna Using Carbon Nanotube Probes, Adam T. Woolley, Chantal Guillemette, Chin Li Cheung, David E. Housman, Charles M. Lieber

Barry Chin Li Cheung Publications

We have implemented a method for multiplexed detection of polymorphic sites and direct determination of haplotypes in 10-kilobasesize DNA fragments using single-walled carbon nanotube (SWNT) atomic force microscopy (AFM) probes. Labeled oligonucleotides are hybridized specifically to complementary target sequences in template DNA, and the positions of the tagged sequences are detected by direct SWNT tip imaging. We demonstrated this concept by detecting streptavidin and IRD800 labels at two different sequences in M13mp18. Our approach also permits haplotype determination from simple visual inspection of AFM images of individual DNA molecules, which we have done on UGT1A7, a gene under study as …

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Chiral Discrimination In Cyclodextrin Complexes Of Amino Acid Derivatives: Β-Cyclodextrin/N-Acetyl-L-Phenylalanine And N-Acetyl-D Phenylalanine Complexes, Jennifer M. Alexander, Joanna L. Clark, Tom J. Brett, John J. Stezowski Apr 2002

Chiral Discrimination In Cyclodextrin Complexes Of Amino Acid Derivatives: Β-Cyclodextrin/N-Acetyl-L-Phenylalanine And N-Acetyl-D Phenylalanine Complexes, Jennifer M. Alexander, Joanna L. Clark, Tom J. Brett, John J. Stezowski

John J. Stezowski Publications

In a systematic study of molecular recognition of amino acid derivatives in solid-state β-cyclodextrin (β-CD) complexes, we have determined crystal structures for complexes of β-cyclodextrin/N -acetyl-L-phenylalanine at 298 and 20 K and for N-acetyl-D-phenylalanine at 298 K. The crystal structures for the N-acetyl-L-phenylalanine complex present disordered inclusion complexes for which the distribution of guest molecules at room temperature is not resolvable; however, they can be located with considerable confidence at low temperature. In contrast, the complex with N-acetyl-D-phenylalanine is well ordered at room temperature. The latter complex presents an example of a complex in this series …

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Applications Of Nmr To Structure-Based Drug Design In Structural Genomics, Robert Powers Apr 2002

Applications Of Nmr To Structure-Based Drug Design In Structural Genomics, Robert Powers

Robert Powers Publications

Structural genomics is poised to have a tremendous impact on traditional structure-based drug design programs. As a result, there is a growing need to obtain rapid structural information in a reliable form that is amenable to rational drug design. In this manner, NMR has been expanding and evolving its role in aiding the design process. A variety of NMR methodologies that cover a range of inherent resolution are described in the context of structure-based drug design in the era of structural genomics.

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How Does Water Freeze Inside Carbon Nanotubes?, Kenichiro Koga, G.T. Gao, Hideki Tanaka, Xiao Cheng Zeng Jan 2002

How Does Water Freeze Inside Carbon Nanotubes?, Kenichiro Koga, G.T. Gao, Hideki Tanaka, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Phase behavior of quasi-one-dimensional water confined inside a carbon nanotube is studied in the thermodynamic space of temperature, pressure, and diameter of the cylindrical container. Four kinds of solid-like ordered structures—ice nanotubes—form spontaneously from liquid-like disordered phases at low temperatures. In the model system that comprises of TIP4P water molecules interacting with each other via short-range Lennard–Jones and long-range Coulomb site–site potentials under a periodic boundary condition in the axial direction, the phase change occurs either discontinuously or continuously depending on the path in the thermodynamic space. That the isotherms for a given diameter are found to be similar to …

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Strontium Isotopic Signatures Of The Streams And Lakes Of Taylor Valley, Southern Victoria Land, Antarctica: Chemical Weathering In A Polar Climate, W. B. Lyons, Carmen A. Nezat, Larry V. Benson, Thomas D. Bullen, Elizabeth Y. Graham, Jesicca Kidd, Kathleen A. Welch, James M. Thomas Jan 2002

Strontium Isotopic Signatures Of The Streams And Lakes Of Taylor Valley, Southern Victoria Land, Antarctica: Chemical Weathering In A Polar Climate, W. B. Lyons, Carmen A. Nezat, Larry V. Benson, Thomas D. Bullen, Elizabeth Y. Graham, Jesicca Kidd, Kathleen A. Welch, James M. Thomas

United States Geological Survey: Staff Publications

We have collected and analyzed a series of water samples from three closed-basin lakes (Lakes Bonney, Fryxell, and Hoare) in Taylor Valley, Antarctica, and the streams that flow into them. In all three lakes, the hypolimnetic waters have different 87Sr/86Sr ratios than the surface waters, with the deep water of Lakes Fryxell and Hoare being less radiogenic than the surface waters. The opposite occurs in Lake Bonney. The Lake Fryxell isotopic ratios are lower than modern-day ocean water and most of the whole-rock ratios of the surrounding geologic materials. A conceivable source of Sr to the system …

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The Biosynthetic Gene Cluster For The Anticancer Drug Bleomycin From Streptomyces Verticillus Atcc15003 As A Model For Hybrid Peptide–Polyketide Natural Product Biosynthesis, B. Shen, Liangcheng Du, C. Sanchez, D. J. Edwards, M. Chen, J. M. Murrell Dec 2001

The Biosynthetic Gene Cluster For The Anticancer Drug Bleomycin From Streptomyces Verticillus Atcc15003 As A Model For Hybrid Peptide–Polyketide Natural Product Biosynthesis, B. Shen, Liangcheng Du, C. Sanchez, D. J. Edwards, M. Chen, J. M. Murrell

Liangcheng Du Publications

The hybrid peptide–polyketide backbone of bleomycin (BLM) is assembled by the BLM megasynthetase that consists of both nonribosomal peptide synthetase (NRPS) and polyketide synthase (PKS) modules. BlmIX/BlmVIII/BlmVII constitute a natural hybrid NRPS/PKS/NRPS system, serving as a model for both hybrid NRPS/PKS and PKS/NRPS systems. Sequence analysis and functional comparison of domains and modules of BlmIX/BlmVIII/BlmVII with those of nonhybrid NRPS and PKS systems suggest that (1) the same catalytic sites appear to be conserved in both hybrid NRPS–PKS and nonhybrid NRPS or PKS systems, with the exception of the KS domains in the hybrid NRPS/PKS systems that are unique; (2) …

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Direct Imaging Of Human Swi/Snf-Remodeled Mono- And Polynucleosomes By Atomic Force Microscopy Employing Carbon Nanotube Tips, Gavin R. Schnitzler, Chin Li Cheung, Jason H. Hafner, Andrew J. Saurin, Robert E. Kingston, Charles M. Lieber Dec 2001

Direct Imaging Of Human Swi/Snf-Remodeled Mono- And Polynucleosomes By Atomic Force Microscopy Employing Carbon Nanotube Tips, Gavin R. Schnitzler, Chin Li Cheung, Jason H. Hafner, Andrew J. Saurin, Robert E. Kingston, Charles M. Lieber

Barry Chin Li Cheung Publications

Chromatin-remodeling complexes alter chromatin structure to facilitate, or in some cases repress, gene expression. Recent studies have suggested two potential pathways by which such regulation might occur. In the first, the remodeling complex repositions nucleosomes along DNA to open or occlude regulatory sites. In the second, the remodeling complex creates an altered dimeric form of the nucleosome that has altered accessibility to transcription factors. The extent of translational repositioning, the structure of the remodeled dimer, and the presence of dimers on remodeled polynucleosomes have been difficult to gauge by biochemical assays. To address these questions, ultrahigh-resolution carbon nanotube tip atomic …

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Magnetic Ordering In An Organic Polymer, Andrzej Rajca, Jirawat Wongsriratanakul, Suchada Rajca Nov 2001

Magnetic Ordering In An Organic Polymer, Andrzej Rajca, Jirawat Wongsriratanakul, Suchada Rajca

Andrzej Rajca Publications

We describe preparation and magnetic properties of an organic p-conjugated polymer with very large magnetic moment and magnetic order at low temperatures. The polymer is designed with a large density of cross-links and alternating connectivity of radical modules with unequal spin quantum numbers (S), macrocyclic S = 2 and, cross-linking S = ½ modules, which permits large net S values for either ferromagnetic or antiferromagnetic exchange couplings between the modules. In the highly cross-linked polymer, an effective magnetic moment corresponding to an average S of about 5000 and slow reorientation of the magnetization by a small magnetic field …

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Monte Carlo Simulation Of Homogeneous Binary Vapor–Liquid Nucleation: Mutual Enhancement Of Nucleation In A Partially Miscible System, S. Yoo, K.J. Oh, Xiao Cheng Zeng Nov 2001

Monte Carlo Simulation Of Homogeneous Binary Vapor–Liquid Nucleation: Mutual Enhancement Of Nucleation In A Partially Miscible System, S. Yoo, K.J. Oh, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Gibbs free energy of ij-cluster formation ΔGij is obtained via the relation nij=Ne-ΔGij /kBT, where N is the number of molecules in the system, T is temperature, and kB is the Boltzmann constant. The saddle point on the free energy surface ΔGij versus i and j provides a measure of the activation barrier to nucleation ΔG *. A statistical mechanical formula of ΔGij is derived based on the physical-cluster theory of nucleation, and from which a molecular interpretation of ΔGij …

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Energetics And Cooperativity In Three-Center Hydrogen Bonding Interactions. I. Diacetamide-X Dimers .X=Hcn, Ch3Oh., Ruben D. Parra, Makoto Furukawa, Bing Gong, Xiao Cheng Zeng Oct 2001

Energetics And Cooperativity In Three-Center Hydrogen Bonding Interactions. I. Diacetamide-X Dimers .X=Hcn, Ch3Oh., Ruben D. Parra, Makoto Furukawa, Bing Gong, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

High level ab initio calculations are carried out on diacetamide–X (DA–X) dimers, X=HCN, CH3OH. The dimers are used as model systems to investigate the energetics and cooperative phenomomena in intermolecular three-center hydrogen-bond (H-bond) interactions relative to two-center H-bond interactions. The trans–trans conformer of diacetamide is chosen as a suitable model for intermolecular three-center H bonding where one H atom is interacting with two acceptor atoms. The proton–acceptor atoms are rigidly held in the same molecule. For both model systems, it is found that the calculated interaction energy per H bond is appreciably smaller in the three-center than in …

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Energetics And Cooperativity In Three-Center Hydrogen Bonding Interactions. Ii. Intramolecular Hydrogen Bonding Systems, Ruben D. Parra, Bing Gong, Xiao Cheng Zeng Oct 2001

Energetics And Cooperativity In Three-Center Hydrogen Bonding Interactions. Ii. Intramolecular Hydrogen Bonding Systems, Ruben D. Parra, Bing Gong, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

High level ab initio calculations have been carried out on a number of intramolecular two- and three-center H-bonding structures containing the amide motif, NHC=O. These structures serve as model systems for probing the stability of intramolecular three-center H bonds of the type A1HA2. Particular attention is given to cooperative effects in the three-center H-bonding structures. A systematic assessment of cooperativity for intramolecular H-bonding systems is presented.

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Formation Of Ordered Ice Nanotubes Inside Carbon Nanotubes, Kenichiro Koga, G. T. Gao, Hideki Tanaka, Xiao Cheng Zeng Aug 2001

Formation Of Ordered Ice Nanotubes Inside Carbon Nanotubes, Kenichiro Koga, G. T. Gao, Hideki Tanaka, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Following their discovery, carbon nanotubes have attracted interest not only for their unusual electrical and me-chanical properties, but also because their hollow interior can serve as a nanometre-sized capillary, mould, or template in material fabrication. The ability to en¬capsulate a material in a nanotube also offers new possibili¬ties for investigating dimensionally confined phase transi¬tions . Particularly intriguing is the conjecture that matter within the narrow confines of a carbon nanotube might ex¬hibit a solid–liquid critical point beyond which the distinc¬tion between solid and liquid phases disappears. This unusual feature, which cannot occur in bulk material, would allow for the direct …

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Structural And Functional Imaging With Carbon Nanotube Afm Probes, J. H. Hafner, Chin Li Cheung, A. T. Woolley, C. M. Lieber Jul 2001

Structural And Functional Imaging With Carbon Nanotube Afm Probes, J. H. Hafner, Chin Li Cheung, A. T. Woolley, C. M. Lieber

Barry Chin Li Cheung Publications

Atomic force microscopy (AFM) has great potential as a tool for structural biology, a field in which there is increasing demand to characterize larger and more complex biomolecular systems. However, the poorly characterized silicon and silicon nitride probe tips currently employed in AFM limit its biological applications. Carbon nanotubes represent ideal AFM tip materials due to their small diameter, high aspect ratio, large Young’s modulus, mechanical robustness, well-defined structure, and unique chemical properties. Nanotube probes were first fabricated by manual assembly, but more recent methods based on chemical vapor deposition provide higher resolution probes and are geared towards mass production, …

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Cyp83b1 Is The Oxime-Metabolizing Enzyme In The Glucosinolate Pathway In Arabidopsis, Carsten Horslev Hansen, Liangcheng Du, Peter Naur, Carl Erik Olsen, Kristian B. Axelsen, Alastair J. Hick, John A. Pickett, Barbara Ann Halkier Jul 2001

Cyp83b1 Is The Oxime-Metabolizing Enzyme In The Glucosinolate Pathway In Arabidopsis, Carsten Horslev Hansen, Liangcheng Du, Peter Naur, Carl Erik Olsen, Kristian B. Axelsen, Alastair J. Hick, John A. Pickett, Barbara Ann Halkier

Liangcheng Du Publications

CYP83B1 from Arabidopsis thaliana has been identified as the oxime-metabolizing enzyme in the biosynthetic pathway of glucosinolates. Biosynthetically active microsomes isolated from Sinapis alba converted p-hydroxyphenylacetaldoxime and cysteine into S-alkylated p-hydroxyphenylacetothiohydroximate, S-(p-hydroxyphenylacetohydroximoyl)-L-cysteine, the next proposed intermediate in the glucosinolate pathway. The production was shown to be dependent on a cytochrome P450 monooxygenase. We searched the genome of A. thaliana for homologues of CYP71E1 (P450ox), the only known oxime-metabolizing enzyme in the biosynthetic pathway of the evolutionarily related cyanogenic glucosides. By a combined use of bioinformatics, published expression data, and knock-out phenotypes, we identified the …

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Quorum Sensing In The Dimorphic Fungus Candida Albicans Is Mediated By Farnesol, Jacob M. Hornby, Ellen C. Jensen, Amber C. Lisec, Joseph J. Tasto, Brandon Jahnke, Richard Shoemaker, Patrick Dussault, Kenneth W. Nickerson Jul 2001

Quorum Sensing In The Dimorphic Fungus Candida Albicans Is Mediated By Farnesol, Jacob M. Hornby, Ellen C. Jensen, Amber C. Lisec, Joseph J. Tasto, Brandon Jahnke, Richard Shoemaker, Patrick Dussault, Kenneth W. Nickerson

Patrick Dussault Publications

The inoculum size effect in the dimorphic fungus Candida albicans results from production of an extracellular quorum-sensing molecule (QSM). This molecule prevents mycelial development in both a growth morphology assay and a differentiation assay using three chemically distinct triggers for germ tube formation (GTF): L-proline, N-acetylglucosamine, and serum (either pig or fetal bovine). In all cases, the presence of QSM prevents the yeast-to-mycelium conversion, resulting in actively budding yeasts without influencing cellular growth rates. QSM exhibits general cross-reactivity within C. albicans in that supernatants from strain A72 are active on five other strains of C. albicans and vice versa. …

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