DYNGA: a general purpose QM-MM-MD program. I. Application to water

We present a general purpose QM-MM-MD engine (DYNGA) designed to test alternative hybrid Hamiltonians geared towards the treatment of problems of interest in structural biology including the use of experimental data constraints. In this first presentation we use DYNGA to explore the behaviour of a traditional QM-MM approach in the treatment of the water—water interaction. We find the potential energy hypersurface for the water dimer computed with the HF 4–31G*/TIP3P hybrid Hamiltonian tends to be too flat. We also explore the effect of using traditional QM-MM techniques on proton wires and conclude there is a need for improvement, possibly addressed by using polarizable force fields.     

PAST AND FUTURE MANAGEMENT OF A COLLAPSED FISHERY: THE BAY OF BISCAY ANCHOVY

Abstract We analyze the efficiency of the international management of the Bay of Biscay anchovy. While a sharing agreement between France and Spain has been in place since 1992, the fish stock collapsed in 2005 and the fishery closed from 2005 to spring 2010. We consider differences in production technologies between both countries and calibrate our model using data from 1987 to 2009. Our results suggest two sources of rent dissipation under the existing sharing agreement: inefficient quota allocation and production inefficiencies due to inflexible national regulations. We discuss several alternatives to improve management.     

Synthesis of Ag and Ag/SiO2 sols by solvothermal method and their bactericidal activity

Ag and Ag/SiO₂ sols containing nanocrystalline silver particles can be advantageously prepared by solvothermal methods using an autoclave with conventional thermal or microwave heating. In this process, the reduction of silver salts can be realized with alcohols like ethanol in the presence of polyvinylpyrrolidone at temperatures of more than 120 °C. Furthermore a combination of silver salt reduction with hydrolysis of alkoxysilanes during the solvothermal process can yield Ag/SiO₂ composite sols. Particle size and crystallinity of as-prepared particles are analyzed by means of X-ray diffraction and high-resolution transmission electron microscopy. Nanosized silver particles gained by this process exhibit antimicrobial properties that are investigated in detail after application on textile fabrics.     

ConFlo III - an interface for high precision delta(13)C and delta(15)N analysis with an extended dynamic range

A newly developed interface coupling a CHN combustion device (elemental analyser 'EA') to an isotope ratio mass spectrometer is described and evaluated. The purpose of the device is to extend the dynamic range of delta(13)C and delta(15)N analysis from less than 2 orders of magnitude to more than 3 orders of magnitude. Carbon isotope ratio measurements of atropine as a model compound have been performed analysing between 1 μg to 5 mg C with acceptable to excellent precision (0.6 to 0.06 per thousand, delta-notation). The correction due to the blank signal is critical for sample amounts smaller than 4 μg C. The maximum sample weight is determined by the combustion capacity of the EA. Larger sample amounts are measured using dilution of a small part of the EA effluent with helium. The dilution mechanism works virtually free of isotope fractionation. Copyright 1999 John Wiley & Sons, Ltd.     

A new calculation for line broadening of Lyman-α in plasmas

A line-shape calculation of Ly-α is presented which uses a new method based on operator-valued temporal correlation functions.     

Reconstruction of ultrasonic fields by deconvolving the hydrophone aperture effects. II. Experiment

The correction of the averaging effect of finite-size hydrophones is at present realized by various methods which are based on idealized models for the sound field and thus are valid only to a limited extent. In the present article three methods for inverting the aperture effects of the hydrophone viz. the Wiener method, the power spectral equalization (PSE) method and the maximum a posteriori (MAP) method, are experimentally tested and their efficiency is compared. It is shown that both for a rectangular and for a circular hydrophone aperture all three methods are suitable to reconstruct complex sound field structures from spatially averaged data. The results of this paper confirm the finding of Part I [Ultrasonics 39 (2002) 603], i.e. the quality of reconstruction depends on the spatial frequency bandwidth of the sound field investigated. Good quality reconstructions are obtained when the effective dimensions of the hydrophone's sensing area are directly derived from the spatial frequency spectrum of the measurement signal. The Wiener method and the MAP method are superior to the PSE method, since the PSE filter does not take phase information into account. For the Wiener and the MAP method normalized correlation coefficients, r(pp), between the reconstructed sound pressure field and that of a reference measurement of typically 0.97 are obtained provided that the axial distance is not too small. Although the working frequency used for the experiments is rather low, it can be expected that the results obtained are applicable at higher frequencies provided that the complex spatial transfer function is determined with the necessary high precision.