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PubMed2006

Dynamics of vibrational overtone excitations of H2SO4, H2SO4-H2O: hydrogen-hopping and photodissociation processes.

Photochemical processes of sulfuric acid (H2SO4) and sulfuric acid monohydrate (H2SO4-H2O) following overtone excitation of the OH stretching mode are studied by classical trajectory simulations using the semiempirical PM3 potential suface in "on the fly" calculations. The main results are the following: (1) In the excitation of H2SO4 to the fifth OH-stretch overtone, hopping of the H atom between oxygen atoms is found to take place in 22% of the trajectories, only once during simulations of 400 ps. (2) All the trajectories for H2SO4 show a rapid cis-trans isomerization. (3) The photolysis of H2SO4 into SO3 + H2O takes place in 5% of the trajectories on a time scale of approximately 9 ps. (4) Only low overtone levels of H2SO4-H2O have sufficiently long lifetimes to be spectroscopically relevant. Excitation to these OH stretching overtones is found to result in the dissociation of the cluster. H hopping or dissociation of H2SO4 does not take place.

Journal Article↗
PubMed2005

Analysis of hop-derived terpenoids in beer and evaluation of their behavior using the stir bar-sorptive extraction method with GC-MS.

Hop aroma components, which mainly comprise terpenoids, contribute to the character of beers. However, pretreatments are necessary before analyzing these components because of their trace levels and complicated matrixes. Here, the stir bar-sorptive extraction (SBSE) method was used to detect and quantify many terpenoids simultaneously from small samples. This simple technique showed low coefficients of variation, high accuracy, and low detection limits. An investigation of the behavior of terpenoids identified two distinct patterns of decreasing concentration during wort boiling. The first, which was seen in myrcene and linalool, involved a rapid decrease that was best fitted by a quadratic curve. The second, which was observed in beta-eudesmol, humulene, humulene epoxide I, beta-farnesene, caryophyllene, and geraniol, involved a gentle linear decrease. Conversely, the concentration of beta-damascenone increased after boiling. As the aroma composition depended on the hop variety, we also examined the relationship between terpenoid content and sensory analysis in beer.

Beer↗
PubMed2005

Determination of stilbenes in hop pellets from different cultivars.

About 30% of the polyphenols in wort and beer derive from hop, but little is yet known about their nutritional impact. The recent discovery of trans-resveratrol and piceid isomers in hop opens new doors to understanding beer health benefits. In the present work, resveratrol was quantified by HPLC-APCI-MS/MS in pellets from 9 different cultivars. Concentrations ranging from 4 to 9 mg/kg trans-piceid, from 2 to 6 mg/kg cis-piceid, and up to 1 mg/kg trans-resveratrol were detected. As previously shown for total polyphenols and flavonoids, the lower the alpha-acid content, the higher the total stilbene content.

Chromatography, High Pressure Liquid↗
PubMed2000

Measuring antioxidant efficiency of wort, malt, and hops against the 2,2'-azobis(2-amidinopropane) dihydrochloride-induced oxidation of an aqueous dispersion of linoleic acid.

This paper presents a simple, convenient method for determining the efficiency of antioxidants in aqueous systems. Production of conjugated diene hydroperoxide by oxidation of linoleic acid in an aqueous dispersion is monitored at 234 nm. 2, 2'-Azobis(2-amidinopropane) dihydrochloride is used as a free radical initiator. Among 12 antioxidants tested, phenolic compounds proved to be the most efficient, both kinetically and in terms of the inhibition time (T(inh)). Applied to wort, malt, and hops, the method confirmed a significant antioxidant activity in such products, especially hops. This assay can be used to follow oxidative changes throughout the brewing process and to understand the contribution of each raw material.

Amidines↗
PubMed2004

Application of a yeast method for DNA extraction associated with database interrogations for the characterization of various filamentous fungi from diseased hop.

Filamentous fungi were collected from diseased hop (Humulus lupulus; L.) and DNA was prepared from 19 isolates. The critical step of cell lysis was carried out using zymolyase for fungal cell wall digestion. DNA was successfully prepared for all isolates and allowed ribosomal DNA region amplifications by PCR. The amplicons were sequenced and sequences were compared with nucleotides databases. These analyses allowed identification of each fungus and gave a precise view of the ecosystem. Seven different genera were found among the 19 isolates. A phylogenetic tree was constructed and revealed the diversity of the hop plant environment.

Base Sequence↗
PubMed1985

Forelimb placing and hopping reflexes in haloperidol- and morphine-treated cataleptic rats.

Although both haloperidol and morphine produce catalepsy, there are fundamental differences in their neurological effects (De Ryck, Schallert, & Teitelbaum, 1980). Haloperidol-treated rats show brisk righting, bracing, and clinging reflexes, effects suggesting that motor subsystems subserving static postural support are dominant over those involved in more phasic locomotor and orienting movements. In contrast, morphine-treated rats show impaired righting, bracing, and clinging, effects suggesting that postural support mechanisms are suppressed. In order to determine whether phasic postural reactions other than righting are also differentially affected by these drugs, forelimb placing and hopping reflexes were evaluated in rats given either haloperidol (0, 0.25, 0.5, 1, and 5 mg/kg) or morphine sulfate (0, 10, 20, and 40 mg/kg). Morphine produced a dose-dependent impairment in all tests. In contrast, haloperidol did not impair contact placing to dorsal stimulation of the limb or chin placing. Hopping and contact placing to lateral stimulation of the limb were impaired by haloperidol, perhaps because stimulation induced a competing tendency to brace. These results provide additional evidence that morphine and haloperidol produce functionally different neurological states.

Animals↗
PubMed2006

Hip-Hop to Health Jr. for Latino preschool children.

OBJECTIVE: Hip-Hop to Health Jr. was a diet/physical activity intervention designed to reduce gains in BMI (kilograms per meter squared) in preschool minority children. RESEARCH METHODS AND PROCEDURES: Twelve predominantly Latino Head Start centers participated in a group-randomized trial conducted between Fall 2001 and Winter 2003. Six centers were randomized to a culturally proficient 14-week (three times weekly) diet/physical activity intervention. Parents participated by completing weekly homework assignments. The children in the other six centers received a general health intervention that did not address either diet or physical activity. The primary outcome was change in BMI, and secondary outcomes were changes in dietary intake and physical activity. Measures were collected at baseline, post-intervention, and at Years 1 and 2 follow-up. RESULTS: There were no significant differences between intervention and control schools in either primary or secondary outcomes at post-intervention, Year 1, or Year 2 follow-ups. DISCUSSION: When Hip-Hop to Health Jr. was conducted in predominantly black Head Start centers, it was effective in reducing subsequent increases in BMI in preschool children. In contrast, when the program was conducted in Latino centers, it was not effective. Although the intervention did not prevent excessive weight gain in Latino children, it was very well received. Future interventions with this population may require further cultural tailoring and a more robust parent intervention.

Body Mass Index↗
PubMed1999

Phlorisovalerophenone synthase, a novel polyketide synthase from hop (Humulus lupulus L.) cones.

Phlorisovalerophenone synthase (VPS), a novel aromatic polyketide synthase, was purified to homogeneity from 4.2 mg protein extract obtained from hop (Humulus lupulus L.) cone glandular hairs. The enzyme uses isovaleryl-CoA or isobutyryl-CoA and three molecules of malonyl-CoA to form phlorisovalerophenone or phlorisobutyrophenone, intermediates in the biosynthesis of the hop bitter acids (alpha- and beta-acids). VPS is an homodimeric enzyme, with subunits of 45 kDa. The pI of the enzyme was 6.1. Km values of 4 microm for isovaleryl-CoA, 10 microm for isobutyryl-CoA and 33 microm for malonyl-CoA, were found. The amino-acid sequences of two peptides, obtained by digestion of VPS, showed that the enzyme is highly homologous to plant chalcone synthases. The functional and structural relationship between VPS and other aromatic polyketide synthases is discussed.

Acyltransferases↗
PubMed2005

13C-labelling of xanthohumol in hop cones (Humulus lupulus).

Biolabelling conditions in hop cones of xanthohumol (Xn) were studied by feeding [U-13C]glucose, [1-13C]glucose, [ring-13C6]phenylalanine, [2-13C]sodium acetate or [2-13C]malonic acid as biosynthetic precursors to hop sprouts. Quantitative 13C-NMR spectroscopic analysis of the resulting labelled Xn showed different labelling patterns and ratios depending on precursor and feeding concentrations. The highest incorporation rate was achieved with [U-13C]glucose (9.41 +/- 1.22 %). With [ring-13C6]phenylalanine only ring B was labelled (3.51 +/- 0.08 % enrichment). [2-13C]sodium acetate and [2-13C]malonic acid allowed labelling of the A-ring (1.82 +/- 0.02 % and 1.74 +/- 0.03 % enrichment). The specific labelling pattern of the prenyl side chain with [1-13C]glucose (2.36 +/- 0.27 % enrichment) confirmed the biosynthetic origin to be MEP pathway-derived. On the basis of these results radiolabelling of Xn will be performed for in vivo bioavailability studies.

Carbon Isotopes↗
PubMed2004

Multicanonical basin hopping: a new global optimization method for complex systems.

We introduce a new optimization algorithm that combines the basin-hopping method, which can be used to efficiently map out an energy landscape associated with minima, with the multicanonical Monte Carlo method, which encourages the system to move out of energy traps during the computation. As an example of implementing the algorithm for the global minimization of a multivariable system, we consider the Lennard-Jones systems containing 150-185 particles, and find that the new algorithm is more efficient than the original basin-hopping method.

Journal Article↗
PubMed2004

Globally uniform semiclassical surface-hopping wave function for nonadiabatic scattering.

A globally uniform time-independent semiclassical wave function for nonadiabatic scattering is presented. This wave function, which takes the form of a surface-hopping expansion, is motivated by the globally uniform semiclassical wave function of Kay and co-workers for the single-surface case. The surface-hopping expansion is similar to a previously presented primitive semiclassical wave function for nonadiabatic problems. This earlier wave function has the important feature that it correctly incorporates all phase terms, allowing for an accurate treatment of quantum interference effects. The globally uniform expression has important numerical advantages over the primitive formulation. The globally uniform wave function does not have caustic singularities, and the globally uniform calculation avoids a root search for trajectories obeying double-ended boundary conditions that is required by the primitive semiclassical calculation.

Journal Article↗
PubMed2004

Theory of dynamic barriers, activated hopping, and the glass transition in polymer melts.

A statistical mechanical theory of collective dynamic barriers, slow segmental relaxation, and the glass transition of polymer melts is developed by combining, and in some aspects extending, methods of mode coupling, density functional, and activated hopping transport theories. A coarse-grained description of polymer chains is adopted and the melt is treated as a liquid of segments. The theory is built on the idea that collective density fluctuations on length scales considerably longer than the local cage scale are of primary importance in the deeply supercooled regime. The barrier hopping or segmental relaxation time is predicted to be a function primarily of a single parameter that is chemical structure, temperature, and pressure dependent. This parameter depends on the material-specific dimensionless amplitude of thermal density fluctuations (compressibility) and a reduced segmental density determined by the packing length and backbone characteristic ratio. Analytic results are derived for a crossover temperature T(c), collective barrier, and glass transition temperature T(g). The relation of these quantities to structural and thermodynamic properties of the polymer melt is established. A universal power-law scaling behavior of the relaxation time below T(c) is predicted based on identification of a reduced temperature variable that quantifies the breadth of the supercooled regime. Connections between the ratio T(c)/T(g), two measures of dynamic fragility, and the magnitude of the local relaxation time at T(g) logically follow. Excellent agreement with experiment is found for these generic aspects, and the crucial importance of the experimentally observed near universality of the dynamic crossover time is established. Extensions of the theory to treat the full chain dynamics, heterogeneity, barrier fluctuations, and nonpolymeric thermal glass forming liquids are briefly discussed.

Journal Article↗
PubMed2004

Surface hopping simulation of the vibrational relaxation of I2 in liquid xenon using the collective probabilities algorithm.

A surface hopping simulation of the vibrational relaxation of highly excited I(2) in liquid xenon is presented. The simulation is performed by using the collective probabilities algorithm which assures the coincidence of the classical and quantum populations. The agreement between the surface hopping simulation results and the experimental measurements for the vibrational energy decay curves at different solvent densities and temperatures is shown to be good. The overlap of the decay curves when the time axis is linearly scaled is explained in terms of the perturbative theory for the rate constants. The contribution of each solvent atom to the change of the quantum populations of the solute molecule is used to analyze the mechanism of the relaxation process

Journal Article↗
PubMed2005

Effects of compositional defects on small polaron hopping in micas.

Hartree-Fock calculations and electron transfer (ET) theory were used to model the effects of compositional defects on ET in the brucite-like octahedral sheet of mica. ET was modeled as an Fe(IIIII) valence interchange reaction across shared octahedral edges of the M2-M2 iron sublattice. The model entails the hopping of localized electrons and small polaron behavior. Hartree-Fock calculations indicate that substitution of F for structural OH bridges increases the reorganization energy lambda, decreases the electronic coupling matrix element V(AB), and thereby substantially decreases the hopping rate. The lambda increase arises from modification of the metal-ligand bond force constants, and the V(AB) decrease arises from reduction of superexchange interaction through anion bridges. Deprotonation of an OH bridge, consistent with a possible mechanism of maintaining charge neutrality during net oxidation, yields a net increase in the ET rate. Although substitution of Al or Mg for Fe in M1 sites distorts the structure of adjacent Fe-occupied M2 sites, the distortion has little net impact on ET rates through these M2 sites. Hence the main effect of Al or Mg substitution for Fe, should it occur in the M2 sublattice, is to block ET pathways. Collectively, these findings pave the way for larger-scale oxidation/reduction models to be constructed for realistic, compositionally diverse micas.

Journal Article↗
PubMed2005

Derivation of a microscopic theory of barriers and activated hopping transport in glassy liquids and suspensions.

A recently proposed microscopic activated barrier hopping theory [K. S. Schweizer and E. J. Saltzman, J. Chem. Phys. 119, 1181 (2003)] of slow single-particle dynamics in glassy liquids, suspensions, and gels is derived using nonequilibrium statistical mechanics. Fundamental elements underlying the stochastic nonlinear Langevin equation description include an inhomogeneous liquid or locally solid-state perspective, dynamic density-functional theory (DDFT), a local equilibrium closure, and a coarse-grained free-energy functional. A dynamic Gaussian approximation is not adopted which is the key for avoiding a kinetic ideal glass transition. The relevant excess free energy is of a nonequilibrium origin and is related to dynamic force correlations in the fluid. The simplicity of the approach allows external perturbations to be rather easily incorporated. Dynamic heterogeneity enters naturally via mobility fluctuations associated with the stochastic barrier-hopping process. The derivation both identifies the limitations of the theory and suggests new avenues for its systematic improvement. Comparisons with ideal mode-coupling theory, alternative DDFT approaches and a field theoretic path-integral formulation are presented.

Journal Article↗
PubMed2006

Basin hopping simulations for all-atom protein folding.

We investigate different protocols of the basin hopping technique for de novo protein folding. Using the protein free-energy force field PFF01 we report the reproducible all-atom folding of the 20-amino-acid tryptophan-cage protein [Protein Data Bank (PDB) code: 112y] and of the recently discovered 26-amino-acid potassium channel blocker (PDB code: 1wqc), which exhibits an unusual fold. We find that simulations with increasing cycle length and random starting temperatures perform best in comparison with other parametrizations. The basin hopping technique emerges as a simple but very efficient and robust workhorse for all-atom protein folding.

Computer Simulation↗
PubMed2006

A justification for a nonadiabatic surface hopping Herman-Kluk semiclassical initial value representation of the time evolution operator.

A justification is given for the validity of a nonadiabatic surface hopping Herman-Kluk (HK) semiclassical initial value representation (SC-IVR) method. The method is based on a propagator that combines the single surface HK SC-IVR method [J. Chem. Phys. 84, 326 (1986)] and Herman's nonadiabatic semiclassical surface hopping theory [J. Chem. Phys. 103, 8081 (1995)], which was originally developed using the primitive semiclassical Van Vleck propagator. We show that the nonadiabatic HK SC-IVR propagator satisfies the time-dependent Schrodinger equation to the first order of variant Planck's over 2pi and the error is O(variant Planck's over 2pi(2)). As a required lemma, we show that the stationary phase approximation, under current assumptions, has an error term variant Planck's over 2pi(1) order higher than the leading term. Our derivation suggests some changes to the previous development, and it is shown that the numerical accuracy in applications to Tully's three model systems in low energies is improved.

Algorithms↗
PubMed2006

Hopping times of two hard disks diffusing in a channel.

A finite difference method was used to solve numerically the multidimensional diffusion equation describing the time evolution of two hard disks diffusing in a narrow hard channel. The authors extract an estimate for the average time tauhop needed for the disks to hop pass each other. For narrow channels near the hopping threshold, tauhop diverges and is consistent with the scaling prediction of the transition state theory. This provides a much-needed rigorous benchmark to test an approximate solution to the diffusion problem.

Journal Article↗