A subset-oriented algorithm for minimizing the number of steps required for synthesis of cyclic-peptide libraries

Libraries of cyclic peptides are being synthesized using combinatorial chemistry for high throughput screening in the drug discovery process. This paper describes the min_syn_steps.cpp program (available at http://www.imb.uq.edu.au/groups/smythe/tran), which after inputting a list of cyclic peptides to be synthesized, removes cyclic redundant sequences and calculates synthetic strategies which minimize the synthetic steps as well as the reagent requirements. The synthetic steps and reagent requirements could be minimized by finding common subsets within the sequences for block synthesis. Since a brute-force approach to search for optimum synthetic strategies is impractically large, a subset-orientated approach is utilized here to limit the size of the search. (C) 2002 Elsevier Science Ltd. All rights reserved.

An augmented Lanczos algorithm for the efficient computation of a dot-product of a function of a large sparse symmetric matrix

The Lanczos algorithm is appreciated in many situations due to its speed. and economy of storage. However, the advantage that the Lanczos basis vectors need not be kept is lost when the algorithm is used to compute the action of a matrix function on a vector. Either the basis vectors need to be kept, or the Lanczos process needs to be applied twice. In this study we describe an augmented Lanczos algorithm to compute a dot product relative to a function of a large sparse symmetric matrix, without keeping the basis vectors.

The tree cut and merge algorithm for estimation of network reliability

This article presents Monte Carlo techniques for estimating network reliability. For highly reliable networks, techniques based on graph evolution models provide very good performance. However, they are known to have significant simulation cost. An existing hybrid scheme (based on partitioning the time space) is available to speed up the simulations; however, there are difficulties with optimizing the important parameter associated with this scheme. To overcome these difficulties, a new hybrid scheme (based on partitioning the edge set) is proposed in this article. The proposed scheme shows orders of magnitude improvement of performance over the existing techniques in certain classes of network. It also provides reliability bounds with little overhead.

Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion

In this paper we propose a second linearly scalable method for solving large master equations arising in the context of gas-phase reactive systems. The new method is based on the well-known shift-invert Lanczos iteration using the GMRES iteration preconditioned using the diffusion approximation to the master equation to provide the inverse of the master equation matrix. In this way we avoid the cubic scaling of traditional master equation solution methods while maintaining the speed of a partial spectral decomposition. The method is tested using a master equation modeling the formation of propargyl from the reaction of singlet methylene with acetylene, proceeding through long-lived isomerizing intermediates. (C) 2003 American Institute of Physics.

Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver

In this paper we propose a novel fast and linearly scalable method for solving master equations arising in the context of gas-phase reactive systems, based on an existent stiff ordinary differential equation integrator. The required solution of a linear system involving the Jacobian matrix is achieved using the GMRES iteration preconditioned using the diffusion approximation to the master equation. In this way we avoid the cubic scaling of traditional master equation solution methods and maintain the low temperature robustness of numerical integration. The method is tested using a master equation modelling the formation of propargyl from the reaction of singlet methylene with acetylene, proceeding through long lived isomerizing intermediates. (C) 2003 American Institute of Physics.

A genetic algorithm/method of moments approach to the optimization of an RF coil for MRI applications - Theoretical considerations - Abstract

A Combined Genetic Algorithm and Method of Moments design methods is presented for the design of unusual near-field antennas for use in Magnetic Resonance Imaging systems. The method is successfully applied to the design of an asymmetric coil structure for use at 190MHz and demonstrates excellent radiofrequency field homogeneity.

Aproximação numérica – analítica para a modelagem da conversão termoquímica de combustíveis sólidos

Um algoritmo numérico foi criado para apresentar a solução da conversão termoquímica de um combustível sólido. O mesmo foi criado de forma a ser flexível e dependente do mecanismo de reação a ser representado. Para tanto, um sistema das equações características desse tipo de problema foi resolvido através de um método iterativo unido a matemática simbólica. Em função de não linearidades nas equações e por se tratar de pequenas partículas, será aplicado o método de Newton para reduzir o sistema de equações diferenciais parciais (EDP’s) para um sistema de equações diferenciais ordinárias (EDO’s). Tal processo redução é baseado na união desse método iterativo à diferenciação numérica, pois consegue incorporar nas EDO’s resultantes funções analíticas. O modelo reduzido será solucionado numericamente usando-se a técnica do gradiente bi-conjugado (BCG). Tal modelo promete ter taxa de convergência alta, se utilizando de um número baixo de iterações, além de apresentar alta velocidade na apresentação das soluções do novo sistema linear gerado. Além disso, o algoritmo se mostra independente do tamanho da malha constituidora. Para a validação, a massa normalizada será calculada e comparada com valores experimentais de termogravimetria encontrados na literatura, , e um teste com um mecanismo simplificado de reação será realizado.

Contrasts in the basins of attraction of structurally identical iterative root finding methods

A numerical comparison is performed between three methods of third order with the same structure, namely BSC, Halley’s and Euler–Chebyshev’s methods. As the behavior of an iterative method applied to a nonlinear equation can be highly sensitive to the starting points, the numerical comparison is carried out, allowing for complex starting points and for complex roots, on the basins of attraction in the complex plane. Several examples of algebraic and transcendental equations are presented.

Automated traffic route identification through the shared nearest neighbour algorithm

Many organisations need to extract useful information from huge amounts of movement data. One example is found in maritime transportation, where the automated identification of a diverse range of traffic routes is a key management issue for improving the maintenance of ports and ocean routes, and accelerating ship traffic. This paper addresses, in a first stage, the research challenge of developing an approach for the automated identification of traffic routes based on clustering motion vectors rather than reconstructed trajectories. The immediate benefit of the proposed approach is to avoid the reconstruction of trajectories in terms of their geometric shape of the path, their position in space, their life span, and changes of speed, direction and other attributes over time. For clustering the moving objects, an adapted version of the Shared Nearest Neighbour algorithm is used. The motion vectors, with a position and a direction, are analysed in order to identify clusters of vectors that are moving towards the same direction. These clusters represent traffic routes and the preliminary results have shown to be promising for the automated identification of traffic routes with different shapes and densities, as well as for handling noise data.

Multi-centre validation of an automatic algorithm for fast 4D myocardial segmentation in cine CMR datasets

Quantitative analysis of cine cardiac magnetic resonance (CMR) images for the assessment of global left ventricular morphology and function remains a routine task in clinical cardiology practice. To date, this process requires user interaction and therefore prolongs the examination (i.e. cost) and introduces observer variability. In this study, we sought to validate the feasibility, accuracy, and time efficiency of a novel framework for automatic quantification of left ventricular global function in a clinical setting.

Lanczos algorithm on the grassmann manifold

5th. European Congress on Computational Methods in Applied Sciences and Engineering (ECCOMAS 2008) 8th. World Congress on Computational Mechanics (WCCM8)

Augmented LDPC Graph for Distributed Video Coding with Multiple Side Information

The advances made in channel-capacity codes, such as turbo codes and low-density parity-check (LDPC) codes, have played a major role in the emerging distributed source coding paradigm. LDPC codes can be easily adapted to new source coding strategies due to their natural representation as bipartite graphs and the use of quasi-optimal decoding algorithms, such as belief propagation. This paper tackles a relevant scenario in distributedvideo coding: lossy source coding when multiple side information (SI) hypotheses are available at the decoder, each one correlated with the source according to different correlation noise channels. Thus, it is proposed to exploit multiple SI hypotheses through an efficient joint decoding technique withmultiple LDPC syndrome decoders that exchange information to obtain coding efficiency improvements. At the decoder side, the multiple SI hypotheses are created with motion compensated frame interpolation and fused together in a novel iterative LDPC based Slepian-Wolf decoding algorithm. With the creation of multiple SI hypotheses and the proposed decoding algorithm, bitrate savings up to 8.0% are obtained for similar decoded quality.