Introduction to Protein Structure Prediction


Book Description

A look at the methods and algorithms used to predict protein structure A thorough knowledge of the function and structure of proteins is critical for the advancement of biology and the life sciences as well as the development of better drugs, higher-yield crops, and even synthetic bio-fuels. To that end, this reference sheds light on the methods used for protein structure prediction and reveals the key applications of modeled structures. This indispensable book covers the applications of modeled protein structures and unravels the relationship between pure sequence information and three-dimensional structure, which continues to be one of the greatest challenges in molecular biology. With this resource, readers will find an all-encompassing examination of the problems, methods, tools, servers, databases, and applications of protein structure prediction and they will acquire unique insight into the future applications of the modeled protein structures. The book begins with a thorough introduction to the protein structure prediction problem and is divided into four themes: a background on structure prediction, the prediction of structural elements, tertiary structure prediction, and functional insights. Within those four sections, the following topics are covered: Databases and resources that are commonly used for protein structure prediction The structure prediction flagship assessment (CASP) and the protein structure initiative (PSI) Definitions of recurring substructures and the computational approaches used for solving sequence problems Difficulties with contact map prediction and how sophisticated machine learning methods can solve those problems Structure prediction methods that rely on homology modeling, threading, and fragment assembly Hybrid methods that achieve high-resolution protein structures Parts of the protein structure that may be conserved and used to interact with other biomolecules How the loop prediction problem can be used for refinement of the modeled structures The computational model that detects the differences between protein structure and its modeled mutant Whether working in the field of bioinformatics or molecular biology research or taking courses in protein modeling, readers will find the content in this book invaluable.




Machine Learning Meets Quantum Physics


Book Description

Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.




Analysis of Biological Data


Book Description

Bioinformatics, a field devoted to the interpretation and analysis of biological data using computational techniques, has evolved tremendously in recent years due to the explosive growth of biological information generated by the scientific community. Soft computing is a consortium of methodologies that work synergistically and provides, in one form or another, flexible information processing capabilities for handling real-life ambiguous situations. Several research articles dealing with the application of soft computing tools to bioinformatics have been published in the recent past; however, they are scattered in different journals, conference proceedings and technical reports, thus causing inconvenience to readers, students and researchers. This book, unique in its nature, is aimed at providing a treatise in a unified framework, with both theoretical and experimental results, describing the basic principles of soft computing and demonstrating the various ways in which they can be used for analyzing biological data in an efficient manner. Interesting research articles from eminent scientists around the world are brought together in a systematic way such that the reader will be able to understand the issues and challenges in this domain, the existing ways of tackling them, recent trends, and future directions. This book is the first of its kind to bring together two important research areas, soft computing and bioinformatics, in order to demonstrate how the tools and techniques in the former can be used for efficiently solving several problems in the latter. Sample Chapter(s). Chapter 1: Bioinformatics: Mining the Massive Data from High Throughput Genomics Experiments (160 KB). Contents: Overview: Bioinformatics: Mining the Massive Data from High Throughput Genomics Experiments (H Tang & S Kim); An Introduction to Soft Computing (A Konar & S Das); Biological Sequence and Structure Analysis: Reconstructing Phylogenies with Memetic Algorithms and Branch-and-Bound (J E Gallardo et al.); Classification of RNA Sequences with Support Vector Machines (J T L Wang & X Wu); Beyond String Algorithms: Protein Sequence Analysis Using Wavelet Transforms (A Krishnan & K-B Li); Filtering Protein Surface Motifs Using Negative Instances of Active Sites Candidates (N L Shrestha & T Ohkawa); Distill: A Machine Learning Approach to Ab Initio Protein Structure Prediction (G Pollastri et al.); In Silico Design of Ligands Using Properties of Target Active Sites (S Bandyopadhyay et al.); Gene Expression and Microarray Data Analysis: Inferring Regulations in a Genomic Network from Gene Expression Profiles (N Noman & H Iba); A Reliable Classification of Gene Clusters for Cancer Samples Using a Hybrid Multi-Objective Evolutionary Procedure (K Deb et al.); Feature Selection for Cancer Classification Using Ant Colony Optimization and Support Vector Machines (A Gupta et al.); Sophisticated Methods for Cancer Classification Using Microarray Data (S-B Cho & H-S Park); Multiobjective Evolutionary Approach to Fuzzy Clustering of Microarray Data (A Mukhopadhyay et al.). Readership: Graduate students and researchers in computer science, bioinformatics, computational and molecular biology, artificial intelligence, data mining, machine learning, electrical engineering, system science; researchers in pharmaceutical industries.




Machine Learning in Bioinformatics


Book Description

An introduction to machine learning methods and their applications to problems in bioinformatics Machine learning techniques are increasingly being used to address problems in computational biology and bioinformatics. Novel computational techniques to analyze high throughput data in the form of sequences, gene and protein expressions, pathways, and images are becoming vital for understanding diseases and future drug discovery. Machine learning techniques such as Markov models, support vector machines, neural networks, and graphical models have been successful in analyzing life science data because of their capabilities in handling randomness and uncertainty of data noise and in generalization. From an internationally recognized panel of prominent researchers in the field, Machine Learning in Bioinformatics compiles recent approaches in machine learning methods and their applications in addressing contemporary problems in bioinformatics. Coverage includes: feature selection for genomic and proteomic data mining; comparing variable selection methods in gene selection and classification of microarray data; fuzzy gene mining; sequence-based prediction of residue-level properties in proteins; probabilistic methods for long-range features in biosequences; and much more. Machine Learning in Bioinformatics is an indispensable resource for computer scientists, engineers, biologists, mathematicians, researchers, clinicians, physicians, and medical informaticists. It is also a valuable reference text for computer science, engineering, and biology courses at the upper undergraduate and graduate levels.




Statistical Modeling and Machine Learning for Molecular Biology


Book Description

• Assumes no background in statistics or computers • Covers most major types of molecular biological data • Covers the statistical and machine learning concepts of most practical utility (P-values, clustering, regression, regularization and classification) • Intended for graduate students beginning careers in molecular biology, systems biology, bioengineering and genetics




Pattern Recognition in Bioinformatics


Book Description

This book constitutes the refereed proceedings of the 7th International Conference on Pattern Recognition in Bioinformatics, PRIB 2012, held in Tokyo, Japan, in November 2012. The 24 revised full papers presented were carefully reviewed and selected from 33 submissions. Their topics are widely ranging from fundamental techniques, sequence analysis to biological network analysis. The papers are organized in topical sections on generic methods, visualization, image analysis, and platforms, applications of pattern recognition techniques, protein structure and docking, complex data analysis, and sequence analysis.




Deep Learning Techniques and Optimization Strategies in Big Data Analytics


Book Description

Many approaches have sprouted from artificial intelligence (AI) and produced major breakthroughs in the computer science and engineering industries. Deep learning is a method that is transforming the world of data and analytics. Optimization of this new approach is still unclear, however, and there’s a need for research on the various applications and techniques of deep learning in the field of computing. Deep Learning Techniques and Optimization Strategies in Big Data Analytics is a collection of innovative research on the methods and applications of deep learning strategies in the fields of computer science and information systems. While highlighting topics including data integration, computational modeling, and scheduling systems, this book is ideally designed for engineers, IT specialists, data analysts, data scientists, engineers, researchers, academicians, and students seeking current research on deep learning methods and its application in the digital industry.




Advances in Protein Molecular and Structural Biology Methods


Book Description

Advances in Protein Molecular and Structural Biology Methods offers a complete overview of the latest tools and methods applicable to the study of proteins at the molecular and structural level. The book begins with sections exploring tools to optimize recombinant protein expression and biophysical techniques such as fluorescence spectroscopy, NMR, mass spectrometry, cryo-electron microscopy, and X-ray crystallography. It then moves towards computational approaches, considering structural bioinformatics, molecular dynamics simulations, and deep machine learning technologies. The book also covers methods applied to intrinsically disordered proteins (IDPs)followed by chapters on protein interaction networks, protein function, and protein design and engineering. It provides researchers with an extensive toolkit of methods and techniques to draw from when conducting their own experimental work, taking them from foundational concepts to practical application. - Presents a thorough overview of the latest and emerging methods and technologies for protein study - Explores biophysical techniques, including nuclear magnetic resonance, X-ray crystallography, and cryo-electron microscopy - Includes computational and machine learning methods - Features a section dedicated to tools and techniques specific to studying intrinsically disordered proteins




Biological Sequence Analysis


Book Description

Probabilistic models are becoming increasingly important in analysing the huge amount of data being produced by large-scale DNA-sequencing efforts such as the Human Genome Project. For example, hidden Markov models are used for analysing biological sequences, linguistic-grammar-based probabilistic models for identifying RNA secondary structure, and probabilistic evolutionary models for inferring phylogenies of sequences from different organisms. This book gives a unified, up-to-date and self-contained account, with a Bayesian slant, of such methods, and more generally to probabilistic methods of sequence analysis. Written by an interdisciplinary team of authors, it aims to be accessible to molecular biologists, computer scientists, and mathematicians with no formal knowledge of the other fields, and at the same time present the state-of-the-art in this new and highly important field.




Protein-Nucleic Acid Interactions


Book Description

This book provides both in-depth background and up-to-date information in this area. The chapters are organized by general themes and principles, written by experts who illustrate topics with current findings. Topics covered include: - the role of ions and hydration in protein-nucleic acid interactions - transcription factors and combinatorial specificity - indirect readout of DNA sequence - single-stranded nucleic acid binding proteins - nucleic acid junctions and proteins, - RNA protein recognition - recognition of DNA damage. It will be a key reference for both advanced students and established scientists wishing to broaden their horizons.