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Author: Philippe B Wilson
Publisher: Royal Society of Chemistry
ISBN: 1788019857
Category : Science
Languages : en
Pages : 383
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Book Description
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.
Author: Philippe B Wilson
Publisher: Royal Society of Chemistry
ISBN: 1788019857
Category : Science
Languages : en
Pages : 383
Get Book Here
Book Description
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.
Author: Philippe B. Wilson
Publisher: Royal Society of Chemistry
ISBN: 1788014618
Category : Science
Languages : en
Pages : 383
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Book Description
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 for graduates and postgraduate researchers.
Author: Koichi Ohno
Publisher: Royal Society of Chemistry
ISBN: 1839164905
Category : Science
Languages : en
Pages : 273
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Book Description
Providing several examples, this book describes fundamental methods and techniques specific for efficient exploration on the potential energy surface by quantum chemical calculations.
Author: Dennis R. Salahub
Publisher: Royal Society of Chemistry
ISBN: 1839164670
Category : Science
Languages : en
Pages : 411
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Book Description
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.
Author: Dennis R. Salahub
Publisher: Royal Society of Chemistry
ISBN: 1839161787
Category : Science
Languages : en
Pages : 411
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Book Description
Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.
Author: García Iriepa Cristina
Publisher: Elsevier
ISBN: 0323972225
Category : Medical
Languages : en
Pages : 520
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Book Description
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
Author: Chukwuebuka Egbuna
Publisher: Academic Press
ISBN: 0128227990
Category : Science
Languages : en
Pages : 302
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Book Description
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
Author: Sason Shaik
Publisher: Royal Society of Chemistry
ISBN: 1839163046
Category : Science
Languages : en
Pages : 447
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Book Description
Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions. It involves theoretical and experimental aspects, as well as intense interplay between them, including breakthrough achievements such as the proof-of-principle that a Diels–Alder reaction, which involves two simultaneous C–C bond making events, can be catalysed or inhibited simply by changing the direction of an oriented external-electric field (OEEF). This productive interplay between the theoretical and experimental branches of chemistry is continuing, and gradually defining a new sub-field wherein various sources of electric fields, whether external or built-in and designed, or even surface induced fields (plasmons), are brought to bear on chemical reactions, molecular structures, and nano-systems, leading to control of reactivity, selectivity, chirality, molecular orientations, changes in structure, and in dynamics. Written by leaders in the field, Effects of Electric Fields on Structure and Reactivity is the first book on this exciting topic. Starting with an overview of the theory behind – and demonstrations of the effect of – electric fields on structure and reactivity, this accessible reference work aims to encourage those new to the field to consider harnessing these effects in their own work. Covering applications and recent theoretical developments, it is a useful resource for theoretical chemists and experimentalists alike.
Author: Christian Huck
Publisher: MDPI
ISBN: 303928052X
Category : Science
Languages : en
Pages : 496
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Book Description
In the last few decades, near-infrared (NIR) spectroscopy has distinguished itself as one of the most rapidly advancing spectroscopic techniques. Mainly known as an analytical tool useful for sample characterization and content quantification, NIR spectroscopy is essential in various other fields, e.g. NIR imaging techniques in biophotonics, medical applications or used for characterization of food products. Its contribution in basic science and physical chemistry should be noted as well, e.g. in exploration of the nature of molecular vibrations or intermolecular interactions. One of the current development trends involves the miniaturization and simplification of instrumentation, creating prospects for the spread of NIR spectrometers at a consumer level in the form of smartphone attachments—a breakthrough not yet accomplished by any other analytical technique. A growing diversity in the related methods and applications has led to a dispersion of these contributions among disparate scientific communities. The aim of this Special Issue was to bring together the communities that may perceive NIR spectroscopy from different perspectives. It resulted in 30 contributions presenting the latest advances in the methodologies essential in near-infrared spectroscopy in a variety of applications.
Author: Aman Chandra Kaushik
Publisher: Royal Society of Chemistry
ISBN: 1839166045
Category : Science
Languages : en
Pages : 304
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Book Description
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.
