6,433 research outputs found
An Introduction to Programming for Bioscientists: A Python-based Primer
Computing has revolutionized the biological sciences over the past several
decades, such that virtually all contemporary research in the biosciences
utilizes computer programs. The computational advances have come on many
fronts, spurred by fundamental developments in hardware, software, and
algorithms. These advances have influenced, and even engendered, a phenomenal
array of bioscience fields, including molecular evolution and bioinformatics;
genome-, proteome-, transcriptome- and metabolome-wide experimental studies;
structural genomics; and atomistic simulations of cellular-scale molecular
assemblies as large as ribosomes and intact viruses. In short, much of
post-genomic biology is increasingly becoming a form of computational biology.
The ability to design and write computer programs is among the most
indispensable skills that a modern researcher can cultivate. Python has become
a popular programming language in the biosciences, largely because (i) its
straightforward semantics and clean syntax make it a readily accessible first
language; (ii) it is expressive and well-suited to object-oriented programming,
as well as other modern paradigms; and (iii) the many available libraries and
third-party toolkits extend the functionality of the core language into
virtually every biological domain (sequence and structure analyses,
phylogenomics, workflow management systems, etc.). This primer offers a basic
introduction to coding, via Python, and it includes concrete examples and
exercises to illustrate the language's usage and capabilities; the main text
culminates with a final project in structural bioinformatics. A suite of
Supplemental Chapters is also provided. Starting with basic concepts, such as
that of a 'variable', the Chapters methodically advance the reader to the point
of writing a graphical user interface to compute the Hamming distance between
two DNA sequences.Comment: 65 pages total, including 45 pages text, 3 figures, 4 tables,
numerous exercises, and 19 pages of Supporting Information; currently in
press at PLOS Computational Biolog
Geometric combinatorics and computational molecular biology: branching polytopes for RNA sequences
Questions in computational molecular biology generate various discrete
optimization problems, such as DNA sequence alignment and RNA secondary
structure prediction. However, the optimal solutions are fundamentally
dependent on the parameters used in the objective functions. The goal of a
parametric analysis is to elucidate such dependencies, especially as they
pertain to the accuracy and robustness of the optimal solutions. Techniques
from geometric combinatorics, including polytopes and their normal fans, have
been used previously to give parametric analyses of simple models for DNA
sequence alignment and RNA branching configurations. Here, we present a new
computational framework, and proof-of-principle results, which give the first
complete parametric analysis of the branching portion of the nearest neighbor
thermodynamic model for secondary structure prediction for real RNA sequences.Comment: 17 pages, 8 figure
A multi-view approach to cDNA micro-array analysis
The official published version can be obtained from the link below.Microarray has emerged as a powerful technology that enables biologists to study thousands of genes simultaneously, therefore, to obtain a better understanding of the gene interaction and regulation mechanisms. This paper is concerned with improving the processes involved in the analysis of microarray image data. The main focus is to clarify an image's feature space in an unsupervised manner. In this paper, the Image Transformation Engine (ITE), combined with different filters, is investigated. The proposed methods are applied to a set of real-world cDNA images. The MatCNN toolbox is used during the segmentation process. Quantitative comparisons between different filters are carried out. It is shown that the CLD filter is the best one to be applied with the ITE.This work was supported in part by the Engineering and Physical Sciences Research
Council (EPSRC) of the UK under Grant GR/S27658/01, the National Science Foundation of China under Innovative Grant 70621001, Chinese Academy of Sciences
under Innovative Group Overseas Partnership Grant, the BHP Billiton Cooperation of Australia Grant, the International Science and Technology Cooperation Project of China
under Grant 2009DFA32050 and the Alexander von Humboldt Foundation of Germany
On functional module detection in metabolic networks
Functional modules of metabolic networks are essential for understanding the metabolism of an organism as a whole. With the vast amount of experimental data and the construction of complex and large-scale, often genome-wide, models, the computer-aided identification of functional modules becomes more and more important. Since steady states play a key role in biology, many methods have been developed in that context, for example, elementary flux modes, extreme pathways, transition invariants and place invariants. Metabolic networks can be studied also from the point of view of graph theory, and algorithms for graph decomposition have been applied for the identification of functional modules. A prominent and currently intensively discussed field of methods in graph theory addresses the Q-modularity. In this paper, we recall known concepts of module detection based on the steady-state assumption, focusing on transition-invariants (elementary modes) and their computation as minimal solutions of systems of Diophantine equations. We present the Fourier-Motzkin algorithm in detail. Afterwards, we introduce the Q-modularity as an example for a useful non-steady-state method and its application to metabolic networks. To illustrate and discuss the concepts of invariants and Q-modularity, we apply a part of the central carbon metabolism in potato tubers (Solanum tuberosum) as running example. The intention of the paper is to give a compact presentation of known steady-state concepts from a graph-theoretical viewpoint in the context of network decomposition and reduction and to introduce the application of Q-modularity to metabolic Petri net models
On Solving Selected Nonlinear Integer Programming Problems in Data Mining, Computational Biology, and Sustainability
This thesis consists of three essays concerning the use of optimization techniques to solve four problems in the fields of data mining, computational biology, and sustainable energy devices. To the best of our knowledge, the particular problems we discuss have not been previously addressed using optimization, which is a specific contribution of this dissertation. In particular, we analyze each of the problems to capture their underlying essence, subsequently demonstrating that each problem can be modeled as a nonlinear (mixed) integer program. We then discuss the design and implementation of solution techniques to locate optimal solutions to the aforementioned problems. Running throughout this dissertation is the theme of using mixed-integer programming techniques in conjunction with context-dependent algorithms to identify optimal and previously undiscovered underlying structure
Digital Ecosystems: Ecosystem-Oriented Architectures
We view Digital Ecosystems to be the digital counterparts of biological
ecosystems. Here, we are concerned with the creation of these Digital
Ecosystems, exploiting the self-organising properties of biological ecosystems
to evolve high-level software applications. Therefore, we created the Digital
Ecosystem, a novel optimisation technique inspired by biological ecosystems,
where the optimisation works at two levels: a first optimisation, migration of
agents which are distributed in a decentralised peer-to-peer network, operating
continuously in time; this process feeds a second optimisation based on
evolutionary computing that operates locally on single peers and is aimed at
finding solutions to satisfy locally relevant constraints. The Digital
Ecosystem was then measured experimentally through simulations, with measures
originating from theoretical ecology, evaluating its likeness to biological
ecosystems. This included its responsiveness to requests for applications from
the user base, as a measure of the ecological succession (ecosystem maturity).
Overall, we have advanced the understanding of Digital Ecosystems, creating
Ecosystem-Oriented Architectures where the word ecosystem is more than just a
metaphor.Comment: 39 pages, 26 figures, journa
Randomness, information encoding, and shape replication in various models of DNA-inspired self-assembly
Self-assembly is the process by which simple, unorganized components autonomously combine to form larger, more complex structures. Researchers are turning to self-assembly technology for the design of ever smaller, more complex, and precise nanoscale devices, and as an emerging fundamental tool for nanotechnology.
We introduce the robust random number generation problem, the problem of encoding a target string of bits in the form of a bit string pad, and the problem of shape replication in various models of tile-based self-assembly. Also included are preliminary results in each of these directions with discussion of possible future work directions
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