Structure optimization combining soft-core interaction functions, the diffusion equation method, and molecular dynamics

Smoothing the potential energy surface for structure optimization is a general and commonly applied strategy. We propose a combination of soft-core potential energy functions and a variation of the diffusion equation method to smooth potential energy surfaces, which is applicable to complex systems such as protein structures; The performance of the method was demonstrated by comparison with simulated annealing using the refinement of the undecapeptide Cyclosporin A as a test case. Simulations were repeated many times using different initial conditions and structures since the methods are heuristic and results are only meaningful in a statistical sense.

Relative dispersion of intravascular transit times during isolated human limb perfusions for recurrent melanoma

Aims We have characterized the relative dispersion of vascular and extravascular markers in the limbs of three patients undergoing isolated limb perfusions with the cytotoxic melphalan for recurrent malignant melanoma both before and after melphalan dosing. Methods A bolus of injectate containing [Cr-51] labelled red blood cells, [C-14]-sucrose and [H-3]-water was injected into an iliac or femoral artery and outflow samples collected at 1 s intervals by a fraction collector. The radioactivity due to each isotype was analysed by either gamma [Cr-51] or beta [C-14 and H-3] counting. The moments of the outflow fraction-time profiles were estimated by a nonparametric (numerical integration) method and a parametric model (sum of two inverse Gaussian functions). Results The availability, mean transit time and normalised variance (CV2) obtained for labelled red blood cells, sucrose and water were similar before and after melphalan dosing and with the two methods of calculation but varied between the patients. Conclusions The vascular space is not well-stirred but characterized by a CV2 similar that reported previously for in situ rat hind limb and rat liver perfusions. A flow-limited blood-tissue exchange was observed for the permeating indicators. Administration of melphalan did not influence the distribution characteristics of the indicators.

Development of a genetic method to estimate effective spawner numbers in the NPF and Queensland tiger prawn fisheries

OBJECTIVES: 1. To critically evaluate a variety of mathematical methods of calculating effective population size (Ne) by conducting comprehensive computer simulations and by analysis of empirical data collected from the Moreton Bay population of tiger prawns. 2. To lay the groundwork for the application of the technology in the NPF. 3. To produce software for the calculation of Ne, and to make it widely available.

Algebraic Bethe ansatz for integrable extended Hubbard models arising from supersymmetric group solutions

Integrable extended Hubbard models arising from symmetric group solutions are examined in the framework of the graded quantum inverse scattering method. The Bethe ansatz equations for all these models are derived by using the algebraic Bethe ansatz method.

Integrable extended hubbard models with boundary Kondo impurities

Three kinds of integrable Kondo impurity additions to one-dimensional q-deformed extended Hubbard models are studied by means of the boundary Z(2)-graded quantum inverse scattering method. The boundary K matrices depending on the local magnetic moments of the impurities are presented as nontrivial realisations of the reflection equation algebras in an impurity Hilbert space. The models are solved by using the algebraic Bethe ansatz method, and the Bethe ansatz equations are obtained.

The composite Euler method for stiff stochastic differential equations

In this paper we present the composite Euler method for the strong solution of stochastic differential equations driven by d-dimensional Wiener processes. This method is a combination of the semi-implicit Euler method and the implicit Euler method. At each step either the semi-implicit Euler method or the implicit Euler method is used in order to obtain better stability properties. We give criteria for selecting the semi-implicit Euler method or the implicit Euler method. For the linear test equation, the convergence properties of the composite Euler method depend on the criteria for selecting the methods. Numerical results suggest that the convergence properties of the composite Euler method applied to nonlinear SDEs is the same as those applied to linear equations. The stability properties of the composite Euler method are shown to be far superior to those of the Euler methods, and numerical results show that the composite Euler method is a very promising method. (C) 2001 Elsevier Science B.V. All rights reserved.

Exact solution for the Bariev model with boundary fields

The Bariev model with open boundary conditions is introduced and analysed in detail in the framework of the Quantum Inverse Scattering Method. Two classes of independent boundary reflecting K-matrices leading to four different types of boundary fields are obtained by solving the reflection equations. The models are exactly solved by means of the algebraic nested Bethe ansatz method and the four sets or Bethe ansatz equations as well as their corresponding energy expressions are derived. (C) 2001 Elsevier Science B.V. All rights reserved.

Integrable open boundary conditions for the Bariev model of three coupled X Y spin chains

The integrable open-boundary conditions for the Bariev model of three coupled one-dimensional XY spin chains are studied in the framework of the boundary quantum inverse scattering method. Three kinds of diagonal boundary K-matrices leading to nine classes of possible choices of boundary fields are found and the corresponding integrable boundary terms are presented explicitly. The boundary Hamiltonian is solved by using the coordinate Bethe ansatz technique and the Bethe ansatz equations are derived. (C) 2001 Elsevier Science B.V. All rights reserved.

Considerations in the design of a mixed-method cluster evaluation of a community programme for 'at-risk' young people

This article discusses the design of a comprehensive evaluation of a community development programme for young people 'at-risk' of self-harming behaviour. It outlines considerations in the design of the evaluation and focuses on the complexities and difficulties associated with the evaluation of a community development programme. The challenge was to fulfil the needs of the funding body for a broad, outcome-focused evaluation while remaining close enough to the programme to accurately represent its activities and potential effects at a community level. Specifically, the strengths and limitations of a mixed-method evaluation plan are discussed with recommendations for future evaluation practice.

A new wavelet-based method for the solution of the population balance equation

A new wavelet-based method for solving population balance equations with simultaneous nucleation, growth and agglomeration is proposed, which uses wavelets to express the functions. The technique is very general, powerful and overcomes the crucial problems of numerical diffusion and stability that often characterize previous techniques in this area. It is also applicable to an arbitrary grid to control resolution and computational efficiency. The proposed technique has been tested for pure agglomeration, simultaneous nucleation and growth, and simultaneous growth and agglomeration. In all cases, the predicted and analytical particle size distributions are in excellent agreement. The presence of moving sharp fronts can be addressed without the prior investigation of the characteristics of the processes. (C) 2001 Published by Elsevier Science Ltd.