Download or read book Computational Techniques for Analytical Chemistry and Bioanalysis written by Philippe B Wilson and published by Royal Society of Chemistry. This book was released on 2020-12-08 with total page 383 pages. Available in PDF, EPUB and Kindle. Book excerpt: As analysis, in terms of detection limits and technological innovation, in chemical and biological fields has developed so computational techniques have advanced enabling greater understanding of the data. Indeed, it is now possible to simulate spectral data to an excellent level of accuracy, allowing chemists and biologists access to robust and reliable analytical methodologies both experimentally and theoretically. This work will serve as a definitive overview of the field of computational simulation as applied to analytical chemistry and biology, drawing on recent advances as well as describing essential, established theory. Computational approaches provide additional depth to biochemical problems, as well as offering alternative explanations to atomic scale phenomena. Highlighting the innovative and wide-ranging breakthroughs made by leaders in computational spectrum prediction and the application of computational methodologies to analytical science, this book is for graduates and postgraduate researchers showing how computational analytical methods have become accessible across disciplines. Contributed chapters originate from a group of internationally-recognised leaders in the field, each applying computational techniques to develop our understanding of and supplement the data obtained from experimental analytical science.

Download or read book Tools and Trends in Bioanalytical Chemistry written by Lauro Tatsuo Kubota and published by Springer Nature. This book was released on 2021-11-25 with total page 559 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook covers the main tools and techniques used in bioanalysis, provides an overview of their principles, and offers several examples of their application and future trends in diagnosis. Chapters from expert contributors explore the role of bioanalysis in different areas such as biochemistry, physiology, forensics, and clinical diagnosis, including topics from sampling/sample preparation, chemometrics in bioanalysis to the latest techniques used in the field. Particular attention is given to the recent advances in the application of mass spectrometry, NMR, electrochemical methods and separation techniques in bioanalysis. Readers will also find more about the application of microchip-based devices and analytical microarrays. This textbook will appeal to graduate/advanced undergraduate students in Chemistry, Biology, Biochemistry, Pharmacy, and Chemical Engineering. It is also a useful resource for researchers and professionals working in the fields of biomedicine and veterinary sciences, with clear explanations and examples of how the different bioanalytical devices are applied for clinical diagnosis.

Download or read book Cheminformatics and Bioinformatics at the Interface with Systems Biology written by Aman Chandra Kaushik and published by Royal Society of Chemistry. This book was released on 2023-09-08 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: The cost of drug development is increasing, and investment returns are decreasing. The number of drugs approved by FDA is in decline in terms of the number of new molecular entities (NMEs). Amongst the reasons noted for this are the adverse side effects and reduced efficiency of many of the potential compounds. This is a problem both for the pharmaceutical industry and for those suffering from diseases for which there are no or few available treatments. Advances in computational chemistry, computer science, structural biology and molecular biology have all contributed to improved drug design strategies and reduced the time taken for drug discovery. By interfacing cheminformatics and bioinformatics with systems biology we can create a powerful tool for understanding the mechanisms of patho-physiological systems and identifying lead molecules for various diseases. This integration of drug design approaches can also play a crucial role in the prediction and rationalization of drug effects and side effects, improving safety and efficacy and leading to better approval rates. Addressing the lack of knowledge on the fundamental aspects of the various computational tools for drug discovery, this book is a compilation of recent bioinformatics and cheminformatics approaches, and their integration with systems biology. Written primarily for researchers and academics in chem- and bioinformatics, it may also be a useful resource for advanced-level students.

Download or read book Analytical Techniques in Biosciences written by Chukwuebuka Egbuna and published by Academic Press. This book was released on 2021-10-21 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Analytical Techniques in Biosciences: From Basics to Applications presents comprehensive and up-to-date information on the various analytical techniques obtainable in bioscience research laboratories across the world. This book contains chapters that discuss the basic bioanalytical protocols and sample preparation guidelines. Commonly encountered analytical techniques, their working principles, and applications were presented. Techniques, considered in this book, include centrifugation techniques, electrophoretic techniques, chromatography, titrimetry, spectrometry, and hyphenated techniques. Subsequent chapters emphasize molecular weight determination and electroanalytical techniques, biosensors, and enzyme assay protocols. Other chapters detail microbial techniques, statistical methods, computational modeling, and immunology and immunochemistry. The book draws from experts from key institutions around the globe, who have simplified the chapters in a way that will be useful to early-stage researchers as well as advanced scientists. It is also carefully structured and integrated sequentially to aid flow, consistency, and continuity. This is a must-have reference for graduate students and researchers in the field of biosciences. Presents basic analytical protocols and sample-preparation guidelines Details the various analytical techniques, including centrifugation, spectrometry, chromatography, and titrimetry Describes advanced techniques such as hyphenated techniques, electroanalytical techniques, and the application of biosensors in biomedical research Presents biostatistical tools and methods and basic computational models in biosciences

Download or read book Theoretical and Computational Photochemistry written by García Iriepa Cristina and published by Elsevier. This book was released on 2023-04-21 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical and Computational Photochemistry: Fundamentals, Methods, Applications and Synergy with Experimental Approaches provides a comprehensive overview of photoactive systems and photochemical processes. After an introduction to photochemistry, the book discusses the key computational chemistry methods applied to the study of light-induced processes over the past decade, and further outlines recent research topics to which these methods have been applied. By discussing the synergy between experimental and computational data, the book highlights how theoretical studies could facilitate understanding experimental findings. This helpful guide is for both theoretical chemists and experimental photochemistry researchers interested in utilizing computational photochemistry methods for their own work. - Reviews the fundamentals of photochemistry, helping those new to the field in understanding key concepts - Provides detailed guidance and comparison of computational and theoretical methods, highlighting the suitability of each method for different case studies - Outlines current applications to encourage discussion of the synergy between experimental and computational data, and inspiring further application of these methods to other photochemical processes

Download or read book Computational Methods for the Analysis of Genomic Data and Biological Processes written by Francisco A. Gómez Vela and published by MDPI. This book was released on 2021-02-05 with total page 222 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent decades, new technologies have made remarkable progress in helping to understand biological systems. Rapid advances in genomic profiling techniques such as microarrays or high-performance sequencing have brought new opportunities and challenges in the fields of computational biology and bioinformatics. Such genetic sequencing techniques allow large amounts of data to be produced, whose analysis and cross-integration could provide a complete view of organisms. As a result, it is necessary to develop new techniques and algorithms that carry out an analysis of these data with reliability and efficiency. This Special Issue collected the latest advances in the field of computational methods for the analysis of gene expression data, and, in particular, the modeling of biological processes. Here we present eleven works selected to be published in this Special Issue due to their interest, quality, and originality.

Download or read book Machine Learning and Hybrid Modelling for Reaction Engineering written by Dongda Zhang and published by Royal Society of Chemistry. This book was released on 2023-12-20 with total page 342 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the last decade, there has been a significant shift from traditional mechanistic and empirical modelling into statistical and data-driven modelling for applications in reaction engineering. In particular, the integration of machine learning and first-principle models has demonstrated significant potential and success in the discovery of (bio)chemical kinetics, prediction and optimisation of complex reactions, and scale-up of industrial reactors. Summarising the latest research and illustrating the current frontiers in applications of hybrid modelling for chemical and biochemical reaction engineering, Machine Learning and Hybrid Modelling for Reaction Engineering fills a gap in the methodology development of hybrid models. With a systematic explanation of the fundamental theory of hybrid model construction, time-varying parameter estimation, model structure identification and uncertainty analysis, this book is a great resource for both chemical engineers looking to use the latest computational techniques in their research and computational chemists interested in new applications for their work.

Download or read book Structural Dynamics with X ray and Electron Scattering written by Kasra Amini and published by Royal Society of Chemistry. This book was released on 2023-12-20 with total page 671 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Download or read book Multiscale Dynamics Simulations Nano and Nano bio Systems in Complex Environments written by Dennis R. Salahub and published by Royal Society of Chemistry. This book was released on 2021-10-01 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.

Download or read book Exploration on Quantum Chemical Potential Energy Surfaces written by Koichi Ohno and published by Royal Society of Chemistry. This book was released on 2022-12-12 with total page 255 pages. Available in PDF, EPUB and Kindle. Book excerpt: Written chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models. Yet the chemical properties of different isomers can vary hugely. Therefore, to understand the world of chemistry we need to ask what kind of isomers can be produced from a given atomic composition, how are isomers converted into each other, how do they decompose into smaller pieces, and how can they be made from smaller pieces? The answers to these questions will help us to discover new chemistry and new molecules. A potential energy surface (PES) describes a system, such as a molecule, based on geometrical parameters. The mathematical properties of the PES can be used to calculate probable isomer structures as well as how they are formed and how they might behave. Exploration on Quantum Chemical Potential Energy Surfaces focuses on the PES search based on quantum chemical calculations. It describes how to explore the chemical world on PES, discusses fundamental methods and specific techniques developed for efficient exploration on PES, and demonstrates several examples of the PES search for chemical structures and reaction routes.

Download or read book Multiscale Dynamics Simulations written by Dennis R. Salahub and published by Royal Society of Chemistry. This book was released on 2021-09-24 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.

Download or read book Chemoinformatics written by Hossein G. Gilani and published by CRC Press. This book was released on 2012-07-27 with total page 209 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemoinformatics: Advanced Control and Computational Techniques provides an important understanding of the main computational techniques used for processing chemical and biological structural data. The theoretical background to a number of techniques is introduced. General data analysis techniques and examination of the application techniques in th

Download or read book Computational Analysis of Biochemical Systems written by Eberhard O. Voit and published by Cambridge University Press. This book was released on 2000-09-04 with total page 556 pages. Available in PDF, EPUB and Kindle. Book excerpt: Teaches the use of modern computational methods for the analysis of biomedical systems using case studies and accompanying software.

Download or read book Computational Methods for Processing and Analysis of Biological Pathways written by Anastasios Bezerianos and published by Springer. This book was released on 2017-06-08 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work offers a guided walkthrough of one of the most promising research areas in modern life sciences, enabling a deeper understanding of involved concepts and methodologies via an interdisciplinary view, focusing on both well-established approaches and cutting-edge research. Highlighting what pathway analysis can offer to both the experimentalist and the modeler, the text opens with an introduction to a general methodology that outlines common workflows shared by several methods. This is followed by a review of pathway and sub-pathway based approaches for systems pharmacology. The work then presents an overview of pathway analysis methods developed to model the temporal aspects of drug- or disease-induced perturbations and extract relevant dynamic themes. The text concludes by discussing several state-of-the-art methods in pathway analysis, which address the important problem of identifying differentially expressed pathways and sub-pathways.

Download or read book Computational Tools for Chemical Biology written by Sonsoles Martín-Santamaría and published by Royal Society of Chemistry. This book was released on 2017-11-01 with total page 392 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research.

Download or read book Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes written by Adam Liwo and published by Springer Science & Business Media. This book was released on 2013-07-17 with total page 809 pages. Available in PDF, EPUB and Kindle. Book excerpt: Since the second half of the 20th century machine computations have played a critical role in science and engineering. Computer-based techniques have become especially important in molecular biology, since they often represent the only viable way to gain insights into the behavior of a biological system as a whole. The complexity of biological systems, which usually needs to be analyzed on different time- and size-scales and with different levels of accuracy, requires the application of different approaches, ranging from comparative analysis of sequences and structural databases, to the analysis of networks of interdependence between cell components and processes, through coarse-grained modeling to atomically detailed simulations, and finally to molecular quantum mechanics. This book provides a comprehensive overview of modern computer-based techniques for computing the structure, properties and dynamics of biomolecules and biomolecular processes. The twenty-two chapters, written by scientists from all over the world, address the theory and practice of computer simulation techniques in the study of biological phenomena. The chapters are grouped into four thematic sections dealing with the following topics: the methodology of molecular simulations; applications of molecular simulations; bioinformatics methods and use of experimental information in molecular simulations; and selected applications of molecular quantum mechanics. The book includes an introductory chapter written by Harold A. Scheraga, one of the true pioneers in simulation studies of biomacromolecules.

Download or read book Computational Biochemistry and Biophysics written by Oren M. Becker and published by CRC Press. This book was released on 2001-02-09 with total page 525 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, including proteins, nucleic acids, and bilayer membranes. It uses concepts in free energy calculations, conformational analysis, reaction rates, and transition pathways to calculate and interpret biomolecular properties gleaned from computer-generated membrane simulations. It also demonstrates comparative protein structure modeling, outlines computer-aided drug design, discusses Bayesian statistics in molecular and structural biology, and examines the RISM-SCF/MCSCF approach to chemical processes in solution.