Experimental field cultivation of in vitro propagated high-yield varieties of Tropaeolum majus L.

About 10,000 mass propagated clonal progenies of the medicinal plant Tropaeolum majus L. had been cultivated in an experimental field trial to analyze the large scale cultivation of nasturtium-plants for pharmaceutical utilization. The glucotropaeolin contents of the eight Tropaeolum-clones, which had been established and propagated by in vitro-culture techniques, had been monitored and compared with unselected plants from commercial seed mixtures (sm-plants). Whereas the intra-clonal variation of the glucosinolate levels was significantly lower than the variability of the sm-plants, the glucotropaeolin content in the clonal progenies was markedly lower than in both, in the clonal mother plants as well as in the sm-plants. The proposed explanation for this phenomenon is based on the fact that the genetically identical cloned plants reveal only a very narrow phenotypical amplitude, which accordingly resulted in designated glucosinolate levels due to the certain environmental situations. However, under changing conditions, the corresponding glucotropaeolin content might be much lower. In contrast, the sm-plants reveal – due to the strong genetic heterogeneity – a much broader phenotypical amplitude of their physiological characteristics. Consequently, under changing growth conditions various individual plants may accumulate high amounts of glucotropaeolin. These coherences explain both, firstly, the finding that the clonal mother plants revealed very high glucotropaeolin levels under the certain – maybe spatial limited cultivation conditions – whereas their progenies accumulate far less glucosinolates; and secondly, that the average content in the sm-plants is higher than the mean content of the clonal progenies.These data suggest that the much cheaper growing of nasturtium plants from seeds should be favoured over the more sophisticated in vitro-propagation techniques. Anyhow, for industrial farming there is one great advantage for the usage of in vitro generated Tropaeolum plants: the selected, high glucosinolate-nasturtium clones all reveal a compact growth with short tendrils. Therefore, the mechanical harvest of the corresponding clonal progenies, is quite unproblematic in comparison to the difficile harvest of sm-plants, most exhibiting tendrils of several meters

Data-driven discovery of cardiolipin-selective small molecules by computational active learning

Subtle variations in the lipid composition of mitochondrial membranes can have a profound impact on mitochondrial function. The inner mitochondrial membrane contains the phospholipid cardiolipin, which has been demonstrated to act as a biomarker for a number of diverse pathologies. Small molecule dyes capable of selectively partitioning into cardiolipin membranes enable visualization and quantification of the cardiolipin content. Here we present a data-driven approach that combines a deep learning-enabled active learning workflow with coarse-grained molecular dynamics simulations and alchemical free energy calculations to discover small organic compounds able to selectively permeate cardiolipin-containing membranes. By employing transferable coarse-grained models we efficiently navigate the all-atom design space corresponding to small organic molecules with molecular weight less than ≈500 Da. After direct simulation of only 0.42% of our coarse-grained search space we identify molecules with considerably increased levels of cardiolipin selectivity compared to a widely used cardiolipin probe 10-N-nonyl acridine orange. Our accumulated simulation data enables us to derive interpretable design rules linking coarse-grained structure to cardiolipin selectivity. The findings are corroborated by fluorescence anisotropy measurements of two compounds conforming to our defined design rules. Our findings highlight the potential of coarse-grained representations and multiscale modelling for materials discovery and design

The Bacteriostatic Activity of 2-Phenylethanol Derivatives Correlates with Membrane Binding Affinity

The hydrophobic tails of aliphatic primary alcohols do insert into the hydrophobic core of a lipid bilayer. Thereby, they disrupt hydrophobic interactions between the lipid molecules, resulting in a decreased lipid order, i.e., an increased membrane fluidity. While aromatic alcohols, such as 2-phenylethanol, also insert into lipid bilayers and disturb the membrane organization, the impact of aromatic alcohols on the structure of biological membranes, as well as the potential physiological implication of membrane incorporation has only been studied to a limited extent. Although diverse targets are discussed to be causing the bacteriostatic and bactericidal activity of 2-phenylethanol, it is clear that 2-phenylethanol severely affects the structure of biomembranes, which has been linked to its bacteriostatic activity. Yet, in fungi some 2-phenylethanol derivatives are also produced, some of which appear to also have bacteriostatic activities. We showed that the 2-phenylethanol derivatives phenylacetic acid, phenyllactic acid, and methyl phenylacetate, but not Tyrosol, were fully incorporated into model membranes and affected the membrane organization. Furthermore, we observed that the propensity of the herein-analyzed molecules to partition into biomembranes positively correlated with their respective bacteriostatic activity, which clearly linked the bacteriotoxic activity of the substances to biomembranes

Differentially rotating disks of dust: Arbitrary rotation law

In this paper, solutions to the Ernst equation are investigated that depend on two real analytic functions defined on the interval [0,1]. These solutions are introduced by a suitable limiting process of Backlund transformations applied to seed solutions of the Weyl class. It turns out that this class of solutions contains the general relativistic gravitational field of an arbitrary differentially rotating disk of dust, for which a continuous transition to some Newtonian disk exists. It will be shown how for given boundary conditions (i. e. proper surface mass density or angular velocity of the disk) the gravitational field can be approximated in terms of the above solutions. Furthermore, particular examples will be discussed, including disks with a realistic profile for the angular velocity and more exotic disks possessing two spatially separated ergoregions.Comment: 23 pages, 3 figures, submitted to 'General Relativity and Gravitation

Interfering Doorway States and Giant Resonances. I: Resonance Spectrum and Multipole Strengths

A phenomenological schematic model of multipole giant resonances (GR) is considered which treats the external interaction via common decay channels on the same footing as the coherent part of the internal residual interaction. The damping due to the coupling to the sea of complicated states is neglected. As a result, the formation of GR is governed by the interplay and competition of two kinds of collectivity, the internal and the external one. The mixing of the doorway components of a GR due to the external interaction influences significantly their multipole strengths, widths and positions in energy. In particular, a narrow resonance state with an appreciable multipole strength is formed when the doorway components strongly overlap.Comment: 20 pages, LaTeX, 3 ps-figures, to appear in PRC (July 1997

Dirichlet Boundary Value Problems of the Ernst Equation

We demonstrate how the solution to an exterior Dirichlet boundary value problem of the axisymmetric, stationary Einstein equations can be found in terms of generalized solutions of the Backlund type. The proof that this generalization procedure is valid is given, which also proves conjectures about earlier representations of the gravitational field corresponding to rotating disks of dust in terms of Backlund type solutions.Comment: 22 pages, to appear in Phys. Rev. D, Correction of a misprint in equation (4

Phase transitions in open quantum systems

We consider the behaviour of open quantum systems in dependence on the coupling to one decay channel by introducing the coupling parameter $\alpha$ being proportional to the average degree of overlapping. Under critical conditions, a reorganization of the spectrum takes place which creates a bifurcation of the time scales with respect to the lifetimes of the resonance states. We derive analytically the conditions under which the reorganization process can be understood as a second-order phase transition and illustrate our results by numerical investigations. The conditions are fulfilled e.g. for a picket fence with equal coupling of the states to the continuum. Energy dependencies within the system are included. We consider also the generic case of an unfolded Gaussian Orthogonal Ensemble. In all these cases, the reorganization of the spectrum occurs at the critical value $\alpha_{crit}$ of the control parameter globally over the whole energy range of the spectrum. All states act cooperatively.Comment: 28 pages, 22 Postscript figure

Signatures of the correlation hole in total and partial cross sections

In a complex scattering system with few open channels, say a quantum dot with leads, the correlation properties of the poles of the scattering matrix are most directly related to the internal dynamics of the system. We may ask how to extract these properties from an analysis of cross sections. In general this is very difficult, if we leave the domain of isolated resonances. We propose to consider the cross correlation function of two different elastic or total cross sections. For these we can show numerically and to some extent also analytically a significant dependence on the correlations between the scattering poles. The difference between uncorrelated and strongly correlated poles is clearly visible, even for strongly overlapping resonances.Comment: 25 pages, 13 Postscript figures, typos corrected and references adde

Resonance trapping and saturation of decay widths

Resonance trapping appears in open many-particle quantum systems at high level density when the coupling to the continuum of decay channels reaches a critical strength. Here a reorganization of the system takes place and a separation of different time scales appears. We investigate it under the influence of additional weakly coupled channels as well as by taking into account the real part of the coupling term between system and continuum. We observe a saturation of the mean width of the trapped states. Also the decay rates saturate as a function of the coupling strength. The mechanism of the saturation is studied in detail. In any case, the critical region of reorganization is enlarged. When the transmission coefficients for the different channels are different, the width distribution is broadened as compared to a chi_K^2 distribution where K is the number of channels. Resonance trapping takes place before the broad state overlaps regions beyond the extension of the spectrum of the closed system.Comment: 18 pages, 8 figures, accepted by Phys. Rev.