Improved side-chain modeling by coupling clash-detection guided iterative search with rotamer relaxation

Motivation: Side-chain modeling has seen wide applications in computational structure biology. Most of the popular side-chain modeling programs explore the conformation space using discrete rigid rotamers for speed and efficiency. However, in the tightly packed environments of protein interiors, these methods will inherently lead to atomic clashes and hinder the prediction accuracy.

Results: We present a side-chain modeling method (CIS-RR), which couples a novel clash-detection guided iterative search (CIS) algorithm with continuous torsion space optimization of rotamers (RR). Benchmark testing shows that compared with the existing popular side-chain modeling methods, CIS-RR removes atomic clashes much more effectively and achieves comparable or even better prediction accuracy while having comparable computational cost. We believe that CIS-RR could be a useful method for accurate side-chain modeling.

Availability: CIS-RR is available to non-commercial users at our website: http://jianglab.ibp.ac.cn/lims/cisrr/cisrr.html.

Contact: taijiao@moon.ibp.ac.cn

Supplementary information: Supplementary data are available at Bioinformatics online.

Bioinformatics – recent issues

R Programming for Bioinformatics (Chapman & Hall/CRC Computer Science & Data Analysis)

R Programming for Bioinformatics (Chapman & Hall/CRC Computer Science & Data Analysis)

Due to its data handling and modeling capabilities as well as its flexibility, R is becoming the most widely used software in bioinformatics. R Programming for Bioinformatics explores the programming skills needed to use this software tool for the solution of bioinformatics and computational biology problems.

Drawing on the author’s first-hand experiences as an expert in R, the book begins with coverage on the general properties of the R language, several unique programming aspects of R, and object-oriented programming in R. It presents methods for data input and output as well as database interactions. The author also examines different facets of string handling and manipulations, discusses the interfacing of R with other languages, and describes how to write software packages. He concludes with a discussion on the debugging and profiling of R code.

With numerous examples and exercises, this practical guide focuses on developing R programming skills in order to tackle problems encountered in bioinformatics and computational biology.

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Systems Biology: The Next Frontier for Bioinformatics

Biochemical systems biology augments more traditional disciplines, such as genomics, biochemistry and molecular biology, by championing (i) mathematical and computational modeling; (ii) the application of traditional engineering practices in the analysis of biochemical systems; and in the past decade increasingly (iii) the use of near-comprehensive data sets derived from ‘omics platform technologies, in particular “downstream” technologies relative to genome sequencing, including transcriptomics, proteomics and metabolomics. The future progress in understanding biological principles will increasingly depend on the development of temporal and spatial analytical techniques that will provide high-resolution data for systems analyses. To date, particularly successful we…
Advances in Bioinformatics via MedWorm.com

Bioinformatics: Methods Express

Bioinformatics: Methods Express

Bioinformatics: Methods Express is unique . It is a book on bioinformatics that makes sense to non-bioinformaticians.
Bioinformatics: Methods Express helps you answer common questions such as:
*what else is similar to my gene?
*does this protein have any transmembrane regions?
*how do I visualize an alignment between these DNAs?
*where can I find specific transcription factor sequences?

The book provides the clear advice and explicit protocols that non-bioinformaticians need in order to understand what to do – and how to avoid common pitfalls. Each chapter guides you through the major databases and tools with worked examples – all accompanied by sample data files available online.

Topics covered include:
*data access
*sequence searches and alignments
*identification and annotation of features
*the transcriptome
*protein structure and function
*comparisons and phylogeny

Bioinformatics: Methods Express is a comprehensive manual for all wet-bench scientists who need to use bioinformatics – from postgraduate student to principal investigator.

www.scionpublishing.com/bioinformatics contains comprehensive datasets which allow the reader to practise the techniques described in the book.

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Analysis of Phylogenetics and Evolution with R (Use R)

The increasing availability of molecular and genetic databases coupled with the growing power of computers gives biologists opportunities to address new issues, such as the patterns of molecular evolution, and re-assess old ones, such as the role of adaptation in species diversification.

This book integrates a wide variety of data analysis methods into a single and flexible interface: the R language. This open source language is available for a wide range of computer systems and has been adopted as a computational environment by many authors of statistical software. Adopting R as a main tool for phylogenetic analyses will ease the workflow in biologists’ data analyses, ensure greater scientific repeatability, and enhance the exchange of ideas and methodological developments.

Graduate students and researchers in evolutionary biology can use this book as a reference for data analyses, whereas researchers in bioinformatics interested in evolutionary analyses will learn how to implement these methods in R. The book starts with a presentation of different R packages and gives a short introduction to R for phylogeneticists unfamiliar with this language. The basic phylogenetic topics are covered: manipulation of phylogenetic data, phylogeny estimation, tree drawing, phylogenetic comparative methods, and estimation of ancestral characters. The chapter on tree drawing uses R’s powerful graphical environment. A section deals with the analysis of diversification with phylogenies, one of the author’s favorite research topics. The last chapter is devoted to the development of phylogenetic methods with R and interfaces with other languages (C and C++). Some exercises conclude these chapters.

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Bioinformatics and Computational Biology Solutions Using R and Bioconductor (Statistics for Biology and Health) Reviews

Bioinformatics and Computational Biology Solutions Using R and Bioconductor (Statistics for Biology and Health)

Full four-color book.

Some of the editors created the Bioconductor project and Robert Gentleman is one of the two originators of R.

All methods are illustrated with publicly available data, and a major section of the book is devoted to fully worked case studies.

Code underlying all of the computations that are shown is made available on a companion website, and readers can reproduce every number, figure, and table on their own computers.

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Price: $ 71.07

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