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.     

Gamma-ray spectroscopy of87Y

The level structure of⁸⁷Y has been studied using in-beam γ-ray spectroscopic methods. Many previously unknown states have been observed. Members of theπ(g _9/2 )ν(g _9/2)^?2 multiplet are identified. The results are discussed in terms of the weak-coupling model.     

Levels in179W studied in the181Ta(p, 3n) reaction by on-line electron and gamma ray spectroscopy

Levels in¹⁷⁹W have been deduced from in-beam gamma and conversion electron studies of the¹⁸¹Ta(p, 3n)¹⁷⁹W reaction. The gamma-ray spectrum was studied with Ge(Li) detectors and a crystal diffraction spectrometer; the conversion electrons were measured with a broad range transport solenoid Si(Li) spectrometer. The multipolarities of some 50 transitions could be determined. Coriolis mixing of the Nilsson orbits withN=6 was calculated.     

The (p,t) reaction on 12C, 54Fe and 208Pb at 80 MeV

Angular distributions have been measured for the low-lying levels of the residual nuclei for the ¹²C, ⁵⁴Fe and ²⁰⁸Pb(p, t) reactions at E_p = 80 MeV. The shapes of these angular distributions are generally well reproduced by the zero-range distorted-wave Born approximation (DWBA). Enhancement factors extracted from the data show that the DWBA predicts relative strengths consistent with those observed at lower bombarding energies. However, the overall empirical DWBA normalization at E_p = 80 MeV is observed to be $\text{1}\text{12}$ ($\text{1}\text{4}$) of that required at 40 MeV for ²⁰⁸Pb (⁵⁴Fe).     

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.     

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.