Docking and simulation study of the enantiospecificity of chiral epoxidation reactions catalyzed by chloroperoxidase

Chloroperoxidase (CPO), a 298-residue glycosylated protein from the fungus Caldariomyces fumago, is probably the most versatile heme enzyme yet discovered. Interest in CPO as a catalyst is based on its power to produce enantiomerically enriched products. Recent research has focused its attention on the ability of CPO to epoxidize alkenes in high regioselectivity and enantioselectivity as an efficient and environmentally benign alternative to traditional synthetic routes. There has been little work on the nature of ligand binding, which probably controls the regio- and enantiospecifity of CPO. Consequently it is here that we focus our work. We report docking calculations and computer simulations aimed at predicting the enantiospecificity of CPO-catalyzed epoxidation of three model substrates. On the basis of this work candidate mutations to improve the efficiency of CPO are predicted. In order to accomplish these aims, a simulated annealing and molecular dynamics protocol is developed to sample potentially reactive substrate/CPO complexes.

Human behaviour recognition in data-scarce domains

This paper presents the novel theory for performing multi-agent activity recognition without requiring large training corpora. The reduced need for data means that robust probabilistic recognition can be performed within domains where annotated datasets are traditionally unavailable. Complex human activities are composed from sequences of underlying primitive activities. We do not assume that the exact temporal ordering of primitives is necessary, so can represent complex activity using an unordered bag. Our three-tier architecture comprises low-level video tracking, event analysis and high-level inference. High-level inference is performed using a new, cascading extension of the Rao–Blackwellised Particle Filter. Simulated annealing is used to identify pairs of agents involved in multi-agent activity. We validate our framework using the benchmarked PETS 2006 video surveillance dataset and our own sequences, and achieve a mean recognition F-Score of 0.82. Our approach achieves a mean improvement of 17% over a Hidden Markov Model baseline.

Ant Colony Optimization for Requirement selection in Incremental Software development

This proposal shows that ACO systems can be applied to problems of requirements selection in software incremental development, with the idea of obtaining better results of those produced by expert judgment alone. The evaluation of the ACO systems should be done through a compared analysis with greedy and simulated annealing algorithms, performing experiments with some problems instances

Multiple-Retrieval Case-Based Reasoning for Course Timetabling Problems

The structured representation of cases by attribute graphs in a Case-Based Reasoning (CBR) system for course timetabling has been the subject of previous research by the authors. In that system, the case base is organised as a decision tree and the retrieval process chooses those cases which are sub attribute graph isomorphic to the new case. The drawback of that approach is that it is not suitable for solving large problems. This paper presents a multiple-retrieval approach that partitions a large problem into small solvable sub-problems by recursively inputting the unsolved part of the graph into the decision tree for retrieval. The adaptation combines the retrieved partial solutions of all the partitioned sub-problems and employs a graph heuristic method to construct the whole solution for the new case. We present a methodology which is not dependant upon problem specific information and which, as such, represents an approach which underpins the goal of building more general timetabling systems. We also explore the question of whether this multiple-retrieval CBR could be an effective initialisation method for local search methods such as Hill Climbing, Tabu Search and Simulated Annealing. Significant results are obtained from a wide range of experiments. An evaluation of the CBR system is presented and the impact of the approach on timetabling research is discussed. We see that the approach does indeed represent an effective initialisation method for these approaches.

Multiple-retrieval case-based reasoning for course timetabling problems

The structured representation of cases by attribute graphs in a Case-Based Reasoning (CBR) system for course timetabling has been the subject of previous research by the authors. In that system, the case base is organised as a decision tree and the retrieval process chooses those cases which are sub attribute graph isomorphic to the new case. The drawback of that approach is that it is not suitable for solving large problems. This paper presents a multiple-retrieval approach that partitions a large problem into small solvable sub-problems by recursively inputting the unsolved part of the graph into the decision tree for retrieval. The adaptation combines the retrieved partial solutions of all the partitioned sub-problems and employs a graph heuristic method to construct the whole solution for the new case. We present a methodology which is not dependant upon problem specific information and which, as such, represents an approach which underpins the goal of building more general timetabling systems. We also explore the question of whether this multiple-retrieval CBR could be an effective initialisation method for local search methods such as Hill Climbing, Tabu Search and Simulated Annealing. Significant results are obtained from a wide range of experiments. An evaluation of the CBR system is presented and the impact of the approach on timetabling research is discussed. We see that the approach does indeed represent an effective initialisation method for these approaches.

A space-time hybrid hourly rainfall model for derived flood frequency analysis

For derived flood frequency analysis based on hydrological modelling long continuous precipitation time series with high temporal resolution are needed. Often, the observation network with recording rainfall gauges is poor, especially regarding the limited length of the available rainfall time series. Stochastic precipitation synthesis is a good alternative either to extend or to regionalise rainfall series to provide adequate input for long-term rainfall-runoff modelling with subsequent estimation of design floods. Here, a new two step procedure for stochastic synthesis of continuous hourly space-time rainfall is proposed and tested for the extension of short observed precipitation time series. First, a single-site alternating renewal model is presented to simulate independent hourly precipitation time series for several locations. The alternating renewal model describes wet spell durations, dry spell durations and wet spell intensities using univariate frequency distributions separately for two seasons. The dependence between wet spell intensity and duration is accounted for by 2-copulas. For disaggregation of the wet spells into hourly intensities a predefined profile is used. In the second step a multi-site resampling procedure is applied on the synthetic point rainfall event series to reproduce the spatial dependence structure of rainfall. Resampling is carried out successively on all synthetic event series using simulated annealing with an objective function considering three bivariate spatial rainfall characteristics. In a case study synthetic precipitation is generated for some locations with short observation records in two mesoscale catchments of the Bode river basin located in northern Germany. The synthetic rainfall data are then applied for derived flood frequency analysis using the hydrological model HEC-HMS. The results show good performance in reproducing average and extreme rainfall characteristics as well as in reproducing observed flood frequencies. The presented model has the potential to be used for ungauged locations through regionalisation of the model parameters.

Estudio y aplicación de metaheurísticas y comparación con métodos exhaustivos

Cuando nos enfrentamos a problemas reales haciendo uso de recursos computacionales, hemos de tener en cuenta que el número de posibles soluciones candidatas a tener en cuenta puede llegar a ser tan inmenso que abordarlas mediante técnicas algorítmicas clásicas, en la mayoría de los casos, pueden llegar a convertirse en un problema en sí mismo debido al gran coste en recursos que pueden llegar a generar. En este contexto, aspectos como el tiempo utilizado en la búsqueda de una solución mediante algoritmos de búsqueda exhaustiva tales como fuerza bruta, vuelta atrás, ramificación y poda, etc., puede llegar a ser prohibitivo en la práctica. Ante este problema que se nos plantea, podemos hacer un estudio sobre otros métodos, tales como los metaheurísticos, que, aunque no siempre aseguran la optimalidad de las soluciones producidas; tienen un tiempo de ejecución mucho menor que los métodos exhaustivos. En el presente trabajo hemos seleccionado dos problemas NP-completos de entre los más famosos de la literatura y hemos realizado un estudio de ambos. Concretamente, los problemas seleccionados han sido el TSP (Traveling Salesman Problem) y el problema de la Mochila 0-1. Por otro lado, hemos llevado a cabo un estudio sobre distintas metaheurísticas para poder resolver los problemas mencionados. Entre estas metaheurísticas, hemos seleccionado cuatro: metaheurísticas evolutivas, metaheurísticas inspiradas en colonias de hormigas, metaheurísticas simulated annealing (enfriamiento simulado) y metaheurísticas GRASP (Greedy Randomized Adaptive Search Procedure). Después de esto, cada problema ha sido resuelto aplicando tanto algoritmos de búsqueda exhaustiva como metaheurísticas. Una vez adaptados los algoritmos a la resolución de los problemas concretos, hemos realizado un estudio experimental, donde se realizaron comparativas de rendimiento. Finalmente, todo este trabajo ha sido plasmado en el desarrollo de una aplicación software, la cual consta de dos partes: una que contiene la implementación los algoritmos adaptados para la resolución de los problemas y que son ofrecidos a modo de servicios web y otra parte donde se ha implementado un cliente web que puede consumir estos servicios y realizar una presentación más vistosa de la ejecución de los algoritmos y los resultados obtenidos. Esta arquitectura podrá servir como base para futuras ampliaciones de este estudio.

Identifying regulational alterations in gene regulatory networks by state space representation of vector autoregressive models and variational annealing

Background: In the analysis of effects by cell treatment such as drug dosing, identifying changes on gene network structures between normal and treated cells is a key task. A possible way for identifying the changes is to compare structures of networks estimated from data on normal and treated cells separately. However, this approach usually fails to estimate accurate gene networks due to the limited length of time series data and measurement noise. Thus, approaches that identify changes on regulations by using time series data on both conditions in an efficient manner are demanded. Methods: We propose a new statistical approach that is based on the state space representation of the vector autoregressive model and estimates gene networks on two different conditions in order to identify changes on regulations between the conditions. In the mathematical model of our approach, hidden binary variables are newly introduced to indicate the presence of regulations on each condition. The use of the hidden binary variables enables an efficient data usage; data on both conditions are used for commonly existing regulations, while for condition specific regulations corresponding data are only applied. Also, the similarity of networks on two conditions is automatically considered from the design of the potential function for the hidden binary variables. For the estimation of the hidden binary variables, we derive a new variational annealing method that searches the configuration of the binary variables maximizing the marginal likelihood. Results: For the performance evaluation, we use time series data from two topologically similar synthetic networks, and confirm that our proposed approach estimates commonly existing regulations as well as changes on regulations with higher coverage and precision than other existing approaches in almost all the experimental settings. For a real data application, our proposed approach is applied to time series data from normal Human lung cells and Human lung cells treated by stimulating EGF-receptors and dosing an anticancer drug termed Gefitinib. In the treated lung cells, a cancer cell condition is simulated by the stimulation of EGF-receptors, but the effect would be counteracted due to the selective inhibition of EGF-receptors by Gefitinib. However, gene expression profiles are actually different between the conditions, and the genes related to the identified changes are considered as possible off-targets of Gefitinib. Conclusions: From the synthetically generated time series data, our proposed approach can identify changes on regulations more accurately than existing methods. By applying the proposed approach to the time series data on normal and treated Human lung cells, candidates of off-target genes of Gefitinib are found. According to the published clinical information, one of the genes can be related to a factor of interstitial pneumonia, which is known as a side effect of Gefitinib.

Hardware/firmware implementation of a soft sensor using an improved version of a fuzzy identification algorithm

This paper presents the design and implementation of an embedded soft sensor, i. e., a generic and autonomous hardware module, which can be applied to many complex plants, wherein a certain variable cannot be directly measured. It is implemented based on a fuzzy identification algorithm called ""Limited Rules"", employed to model continuous nonlinear processes. The fuzzy model has a Takagi-Sugeno-Kang structure and the premise parameters are defined based on the Fuzzy C-Means (FCM) clustering algorithm. The firmware contains the soft sensor and it runs online, estimating the target variable from other available variables. Tests have been performed using a simulated pH neutralization plant. The results of the embedded soft sensor have been considered satisfactory. A complete embedded inferential control system is also presented, including a soft sensor and a PID controller. (c) 2007, ISA. Published by Elsevier Ltd. All rights reserved.

Dependent component analysis: a hyperspectral unmixing algorithm

Linear unmixing decomposes a hyperspectral image into a collection of reflectance spectra of the materials present in the scene, called endmember signatures, and the corresponding abundance fractions at each pixel in a spatial area of interest. This paper introduces a new unmixing method, called Dependent Component Analysis (DECA), which overcomes the limitations of unmixing methods based on Independent Component Analysis (ICA) and on geometrical properties of hyperspectral data. DECA models the abundance fractions as mixtures of Dirichlet densities, thus enforcing the constraints on abundance fractions imposed by the acquisition process, namely non-negativity and constant sum. The mixing matrix is inferred by a generalized expectation-maximization (GEM) type algorithm. The performance of the method is illustrated using simulated and real data.

Vertex component analysis: a fast algorithm to extract endmembers spectra from hyperspectral data

Chapter in Book Proceedings with Peer Review First Iberian Conference, IbPRIA 2003, Puerto de Andratx, Mallorca, Spain, JUne 4-6, 2003. Proceedings

Vertex component analysis: a fast algorithm to unmix hyperspectral data

Given a set of mixed spectral (multispectral or hyperspectral) vectors, linear spectral mixture analysis, or linear unmixing, aims at estimating the number of reference substances, also called endmembers, their spectral signatures, and their abundance fractions. This paper presents a new method for unsupervised endmember extraction from hyperspectral data, termed vertex component analysis (VCA). The algorithm exploits two facts: (1) the endmembers are the vertices of a simplex and (2) the affine transformation of a simplex is also a simplex. In a series of experiments using simulated and real data, the VCA algorithm competes with state-of-the-art methods, with a computational complexity between one and two orders of magnitude lower than the best available method.

Analysis of the domain of applicability of an algorithm for a resources system selection problem for Distributed/Agile/Virtual Enterprises integration

The process of resources systems selection takes an important part in Distributed/Agile/Virtual Enterprises (D/A/V Es) integration. However, the resources systems selection is still a difficult matter to solve in a D/A/VE, as it is pointed out in this paper. Globally, we can say that the selection problem has been equated from different aspects, originating different kinds of models/algorithms to solve it. In order to assist the development of a web prototype tool (broker tool), intelligent and flexible, that integrates all the selection model activities and tools, and with the capacity to adequate to each D/A/V E project or instance (this is the major goal of our final project), we intend in this paper to show: a formulation of a kind of resources selection problem and the limitations of the algorithms proposed to solve it. We formulate a particular case of the problem as an integer programming, which is solved using simplex and branch and bound algorithms, and identify their performance limitations (in terms of processing time) based on simulation results. These limitations depend on the number of processing tasks and on the number of pre-selected resources per processing tasks, defining the domain of applicability of the algorithms for the problem studied. The limitations detected open the necessity of the application of other kind of algorithms (approximate solution algorithms) outside the domain of applicability founded for the algorithms simulated. However, for a broker tool it is very important the knowledge of algorithms limitations, in order to, based on problem features, develop and select the most suitable algorithm that guarantees a good performance.

Hyperspectral unmixing algorithm via dependent component analysis

This paper introduces a new method to blindly unmix hyperspectral data, termed dependent component analysis (DECA). This method decomposes a hyperspectral images into a collection of reflectance (or radiance) spectra of the materials present in the scene (endmember signatures) and the corresponding abundance fractions at each pixel. DECA assumes that each pixel is a linear mixture of the endmembers signatures weighted by the correspondent abundance fractions. These abudances are modeled as mixtures of Dirichlet densities, thus enforcing the constraints on abundance fractions imposed by the acquisition process, namely non-negativity and constant sum. The mixing matrix is inferred by a generalized expectation-maximization (GEM) type algorithm. This method overcomes the limitations of unmixing methods based on Independent Component Analysis (ICA) and on geometrical based approaches. The effectiveness of the proposed method is illustrated using simulated data based on U.S.G.S. laboratory spectra and real hyperspectral data collected by the AVIRIS sensor over Cuprite, Nevada.

Domestic Consumption Simulation and Management Using a Continuous Consumption Management and Optimization Algorithm

The recent changes concerning the consumers’ active participation in the efficient management of load devices for one’s own interest and for the interest of the network operator, namely in the context of demand response, leads to the need for improved algorithms and tools. A continuous consumption optimization algorithm has been improved in order to better manage the shifted demand. It has been done in a simulation and user-interaction tool capable of being integrated in a multi-agent smart grid simulator already developed, and also capable of integrating several optimization algorithms to manage real and simulated loads. The case study of this paper enhances the advantages of the proposed algorithm and the benefits of using the developed simulation and user interaction tool.