Modelling Molecular Structure And Reactivity In Biological Systems

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Modelling Molecular Structure and Reactivity in Biological Systems

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Author : Kevin Naidoo
Publisher : Royal Society of Chemistry
ISBN 13 : 1847555373
Total Pages : 304 pages
Book Rating : 4.8/5 (475 download)

Book Synopsis Modelling Molecular Structure and Reactivity in Biological Systems by : Kevin Naidoo

Download or read book Modelling Molecular Structure and Reactivity in Biological Systems written by Kevin Naidoo and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 304 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational and theoretical tools for understanding biological processes at the molecular level is an exciting and innovative area of science. Using these methods to study the structure, dynamics and reactivity of biomacromolecules in solution, computational chemistry is becoming an essential tool, complementing the more traditional methods for structure and reactivity determination. Modelling Molecular Structure and Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design. Initial sections focus on the link between computational and spectroscopic methods in the investigation of electronic structure. The use of Free Energy calculations for the elucidation of reaction mechanisms in enzymatic systems is also discussed. Subsequent sections focus on drug design and the use of database methods to determine ADME (absorption, distribution, metabolism, excretion) properties. This book provides a complete reference on state of the art computational chemistry practised on biological systems. It is ideal for researchers in the field of computational chemistry interested in its application to biological systems.

Molecular Modelling for Beginners

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Author : Alan Hinchliffe
Publisher : John Wiley & Sons
ISBN 13 : 1119964814
Total Pages : 369 pages
Book Rating : 4.1/5 (199 download)

Book Synopsis Molecular Modelling for Beginners by : Alan Hinchliffe

Download or read book Molecular Modelling for Beginners written by Alan Hinchliffe and published by John Wiley & Sons. This book was released on 2011-08-17 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.

Computer Simulation of Biomolecular Systems

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Author : W.F. van Gunsteren
Publisher : Springer Science & Business Media
ISBN 13 : 9789072199256
Total Pages : 664 pages
Book Rating : 4.1/5 (992 download)

Book Synopsis Computer Simulation of Biomolecular Systems by : W.F. van Gunsteren

Download or read book Computer Simulation of Biomolecular Systems written by W.F. van Gunsteren and published by Springer Science & Business Media. This book was released on 1997-11-30 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is the third volume in this highly successful series. Since the first volume in 1989 and the second in 1993, many exciting developments have occurred in the development of simulation techniques and their application to key biological problems such as protein folding, protein structure prediction and structure-based design, and in how, by combining experimental and theoretical approaches, very large biological systems can be studied at the molecular level. This series attempts to capture that progress. Volume 3 includes contributions that highlight developments in methodology which enable longer and more realistic simulations (e.g. multiple time steps and variable reduction techniques), a study of force fields for proteins and new force field development, a novel approach to the description of molecular shape and the use of molecular shape descriptors, the study of condensed phase chemical reactions, the use of electrostatic techniques in the study of protonation, equilibria and flexible docking studies, structure refinement using experimental data (X-ray, NMR, neutron, infrared) and theoretical methods (solvation models, normal mode analysis, MD simulations, MC lattice dynamics, and knowledge-based potentials). There are several chapters that show progress in the development of methodologies for the study of folding processes, binding affinities, and the prediction of ligand-protein complexes. The chapters, contributed by experienced researchers, many of whom are leaders in their field of study, are organised to cover developments in: simulation methodology the treatment of electrostatics protein structure refinement the combined experimental and theoretical approaches to the study of very large biological systems applications and methodology involved in the study of protein folding applications and methodology associated with structure-based design.

QM/MM Studies of Light-responsive Biological Systems

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Author : Tadeusz Andruniów
Publisher : Springer Nature
ISBN 13 : 303057721X
Total Pages : 350 pages
Book Rating : 4.0/5 (35 download)

Book Synopsis QM/MM Studies of Light-responsive Biological Systems by : Tadeusz Andruniów

Download or read book QM/MM Studies of Light-responsive Biological Systems written by Tadeusz Andruniów and published by Springer Nature. This book was released on 2020-10-27 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book, a consecutive contribution to the series Challenges and Advances in Computational Chemistry and Physics, focuses on understanding the photoinduced processes in biological systems. Understanding and fine control of light fate in molecules is vital for the progress of society and environmental safety. Light induced changes of various physico-chemical and spectroscopic properties in nucleic acids and proteins is the basis of fundamental biological events such as vision, DNA photodamage or photosensing. The investigation of these processes is challenging to both theoretical and experimental studies. This volume encompasses the quantum mechanics/molecular mechanics theory in several subfields, including: advanced computational methods for nucleic acids and proteins systems; dynamics, spectroscopic and physico-chemical properties of biological photoreceptors; DNA photodamage. This book is of interest to readers in both fundamental and application-oriented research by overviewing recent achievements in computational modeling of excited states in nucleic acids and proteins.

Protein Structure

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Author : Robert Austin
Publisher : Springer
ISBN 13 : 1461247969
Total Pages : 515 pages
Book Rating : 4.4/5 (612 download)

Book Synopsis Protein Structure by : Robert Austin

Download or read book Protein Structure written by Robert Austin and published by Springer. This book was released on 2014-11-14 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book is concerned with the physical aspects of molecular and electronic tunneling in biological systems, and the extent to which protein structure controls these events. The scope is very broad and this volume could almost be a textbook in biophysics. Both fundamental processes and the extrapolation to physiological events are stressed. The discussion sections are remarkably frank and offer insight into the basic problems confronting physists and chemists as they seek to apply their techniques to biological systems. This book on the physics of biomolecules reflects recent progress in understanding the biological function of the key protein molecules from detailed knowledge of their physics. New and exciting are the glasslike aspects of protein structures and the discussion of proteins as fractals. Other topics dealt with are low-temperature kinetics and reactivity, structure and charge exchange, and charge separation in photosynthetic reaction centers.

Theoretical Biochemistry

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Author : Leif A. Eriksson
Publisher : Elsevier
ISBN 13 : 9780080542706
Total Pages : 720 pages
Book Rating : 4.5/5 (427 download)

Book Synopsis Theoretical Biochemistry by : Leif A. Eriksson

Download or read book Theoretical Biochemistry written by Leif A. Eriksson and published by Elsevier. This book was released on 2001-02-19 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: Theoretical chemistry has been an area of tremendous expansion and development over the past decade; from an approach where we were able to treat only a few atoms quantum mechanically or make fairly crude molecular dynamics simulations, into a discipline with an accuracy and predictive power that has rendered it an essential complementary tool to experiment in basically all areas of science. This volume gives a flavour of the types of problems in biochemistry that theoretical calculations can solve at present, and illustrates the tremendous predictive power these approaches possess. A wide range of computational approaches, from classical MD and Monte Carlo methods, via semi-empirical and DFT approaches on isolated model systems, to Car-Parinello QM-MD and novel hybrid QM/MM studies are covered. The systems investigated also cover a broad range; from membrane-bound proteins to various types of enzymatic reactions as well as inhibitor studies, cofactor properties, solvent effects, transcription and radiation damage to DNA.

Molecular Modelling and Drug Design

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Author : K Anand Solomon
Publisher : MJP Publisher
ISBN 13 :
Total Pages : 242 pages
Book Rating : 4./5 ( download)

Book Synopsis Molecular Modelling and Drug Design by : K Anand Solomon

Download or read book Molecular Modelling and Drug Design written by K Anand Solomon and published by MJP Publisher. This book was released on 2019-06-05 with total page 242 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modelling is the scientific art of simulating chemicalor biological systems, so that computational methods can beapplied to understand the process concerned. Models usingcomputers are generated using mathematical equations and areevolved based on experimental information that is taken intoconsideration during model building. This book is anintroduction to the field of molecular modelling and drug designin which biological molecules effective in treating diseases arediscovered using in silico methods.

Analysis of Biological Systems

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Author : Corrado Priami
Publisher : World Scientific
ISBN 13 : 1783266899
Total Pages : 432 pages
Book Rating : 4.7/5 (832 download)

Book Synopsis Analysis of Biological Systems by : Corrado Priami

Download or read book Analysis of Biological Systems written by Corrado Priami and published by World Scientific. This book was released on 2015-01-29 with total page 432 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modeling is fast becoming fundamental to understanding the processes that define biological systems. High-throughput technologies are producing increasing quantities of data that require an ever-expanding toolset for their effective analysis and interpretation. Analysis of high-throughput data in the context of a molecular interaction network is particularly informative as it has the potential to reveal the most relevant network modules with respect to a phenotype or biological process of interest. Analysis of Biological Systems collects classical material on analysis, modeling and simulation, thereby acting as a unique point of reference. The joint application of statistical techniques to extract knowledge from big data and map it into mechanistic models is a current challenge of the field, and the reader will learn how to build and use models even if they have no computing or math background. An in-depth analysis of the currently available technologies, and a comparison between them, is also included. Unlike other reference books, this in-depth analysis is extended even to the field of language-based modeling. The overall result is an indispensable, self-contained and systematic approach to a rapidly expanding field of science. Contents:Algorithmic Systems BiologySetting the ContextSystems and ModelsStatic Modeling TechnologiesDynamic Modeling TechnologiesLanguage-based ModelingDynamic Modeling ProcessSimulationPerspectives and ConclusionsAppendix A: Basic MathAppendix B: Probability and StatisticsAppendix C: Semantics of Modeling Languages Readership: Graduate students in computer science, physics, mathematics or engineering or biology-related fields who want to better understand how to develop and use models of biological systems. Practitioners in systems biology who want to understand algorithmic modeling and algorithmic systems biology. Key Features:The book jointly deals with static (statistical) and dynamic (simulation) technologies making it a strong reference for who wants to approach real systems biology problemsThe content of the book is the result of more than ten years application of the material in university courses and to industrial-level problems in systems pharmacology and systems nutritionThere is no reference work available for the field of language-based modeling that is studied in depth in this bookKeywords:Modeling;Simulation;Network Analysis;Systems Biology;Systems Nutrition;Systems Pharmacology;Stochastic Models;Programming Biology;Multivariate Analysis

Computational Modeling of Biological Systems

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Author : Nikolay V Dokholyan
Publisher : Springer Science & Business Media
ISBN 13 : 1461421462
Total Pages : 360 pages
Book Rating : 4.4/5 (614 download)

Book Synopsis Computational Modeling of Biological Systems by : Nikolay V Dokholyan

Download or read book Computational Modeling of Biological Systems written by Nikolay V Dokholyan and published by Springer Science & Business Media. This book was released on 2012-02-10 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational modeling is emerging as a powerful new approach to study and manipulate biological systems. Multiple methods have been developed to model, visualize, and rationally alter systems at various length scales, starting from molecular modeling and design at atomic resolution to cellular pathways modeling and analysis. Higher time and length scale processes, such as molecular evolution, have also greatly benefited from new breeds of computational approaches. This book provides an overview of the established computational methods used for modeling biologically and medically relevant systems.

Concepts and Models in Bioinorganic Chemistry

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Author : Heinz-Bernhard Kraatz
Publisher : Wiley-VCH
ISBN 13 :
Total Pages : 480 pages
Book Rating : 4.3/5 (91 download)

Book Synopsis Concepts and Models in Bioinorganic Chemistry by : Heinz-Bernhard Kraatz

Download or read book Concepts and Models in Bioinorganic Chemistry written by Heinz-Bernhard Kraatz and published by Wiley-VCH. This book was released on 2006-07-21 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Destined to set the standard, this book meets the need for a didactic textbook focusing on the role of model systems in bioinorganic chemistry. The first part features concepts in bioinorganic chemistry such as electron transfer, medicinal inorganic chemistry, bioorganometallics and metal DNA complexes, while the second part presents inorganic model chemistry on metallo-enzymes, organized by metal ion. Experts in the pertinent fields provide a didactically well-organized background on relevant biological systems, as well as on their structural, functional and spectroscopic properties. All chapters are similarly structured, each one beginning with a timeline featuring the most important historical facts on the subject, followed by a table of the most significant enzymes. The authors also summarize key developments and open questions within the respective model systems. This book is aimed at senior undergraduate and graduate students in chemistry, biochemistry, life science and related fields.

Concepts and Experimental Protocols of Modelling and Informatics in Drug Design

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Author : Om Silakari
Publisher : Academic Press
ISBN 13 : 0128205474
Total Pages : 398 pages
Book Rating : 4.1/5 (282 download)

Book Synopsis Concepts and Experimental Protocols of Modelling and Informatics in Drug Design by : Om Silakari

Download or read book Concepts and Experimental Protocols of Modelling and Informatics in Drug Design written by Om Silakari and published by Academic Press. This book was released on 2020-11-05 with total page 398 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Experimental Protocols of Modelling and Informatics in Drug Design discusses each experimental protocol utilized in the field of bioinformatics, focusing especially on computer modeling for drug development. It helps the user in understanding the field of computer-aided molecular modeling (CAMM) by presenting solved exercises and examples. The book discusses topics such as fundamentals of molecular modeling, QSAR model generation, protein databases and how to use them to select and analyze protein structure, and pharmacophore modeling for drug targets. Additionally, it discusses data retrieval system, molecular surfaces, and freeware and online servers. The book is a valuable source for graduate students and researchers on bioinformatics, molecular modeling, biotechnology and several members of biomedical field who need to understand more about computer-aided molecular modeling. Presents exercises with solutions to aid readers in validating their own protocol Brings a thorough interpretation of results of each exercise to help readers compare them to their own study Explains each parameter utilized in the algorithms to help readers understand and manipulate various features of molecules and target protein to design their study

Innovations in Biomolecular Modeling and Simulations

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Author : Tamar Schlick
Publisher : Royal Society of Chemistry
ISBN 13 : 1849735042
Total Pages : 380 pages
Book Rating : 4.8/5 (497 download)

Book Synopsis Innovations in Biomolecular Modeling and Simulations by : Tamar Schlick

Download or read book Innovations in Biomolecular Modeling and Simulations written by Tamar Schlick and published by Royal Society of Chemistry. This book was released on 2012-05-24 with total page 380 pages. Available in PDF, EPUB and Kindle. Book excerpt: The chemical and biological sciences face unprecedented opportunities in the 21st century. A confluence of factors from parallel universes - advances in experimental techniques in biomolecular structure determination, progress in theoretical modeling and simulation for large biological systems, and breakthroughs in computer technology - has opened new avenues of opportunity as never before. Now, experimental data can be interpreted and further analysed by modeling, and predictions from any approach can be tested and advanced through companion methodologies and technologies. This two volume set describes innovations in biomolecular modeling and simulation, in both the algorithmic and application fronts. With contributions from experts in the field, the books describe progress and innovation in areas including: simulation algorithms for dynamics and enhanced configurational sampling, force field development, implicit solvation models, coarse-grained models, quantum-mechanical simulations, protein folding, DNA polymerase mechanisms, nucleic acid complexes and simulations, RNA structure analysis and design and other important topics in structural biology modeling. The books are aimed at graduate students and experts in structural biology and chemistry and the emphasis is on reporting innovative new approaches rather than providing comprehensive reviews on each subject.

Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes

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Author : Adam Liwo
Publisher : Springer Science & Business Media
ISBN 13 : 3642285546
Total Pages : 810 pages
Book Rating : 4.6/5 (422 download)

Book Synopsis Computational Methods to Study the Structure and Dynamics of Biomolecules and Biomolecular Processes by : Adam Liwo

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 810 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.

Models and Algorithms for Biomolecules and Molecular Networks

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Author : Bhaskar DasGupta
Publisher : John Wiley & Sons
ISBN 13 : 0470601930
Total Pages : 260 pages
Book Rating : 4.4/5 (76 download)

Book Synopsis Models and Algorithms for Biomolecules and Molecular Networks by : Bhaskar DasGupta

Download or read book Models and Algorithms for Biomolecules and Molecular Networks written by Bhaskar DasGupta and published by John Wiley & Sons. This book was released on 2016-01-26 with total page 260 pages. Available in PDF, EPUB and Kindle. Book excerpt: By providing expositions to modeling principles, theories, computational solutions, and open problems, this reference presents a full scope on relevant biological phenomena, modeling frameworks, technical challenges, and algorithms. Up-to-date developments of structures of biomolecules, systems biology, advanced models, and algorithms Sampling techniques for estimating evolutionary rates and generating molecular structures Accurate computation of probability landscape of stochastic networks, solving discrete chemical master equations End-of-chapter exercises

Beyond the Molecular Frontier

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Author : National Research Council
Publisher : National Academies Press
ISBN 13 : 0309168392
Total Pages : 238 pages
Book Rating : 4.3/5 (91 download)

Book Synopsis Beyond the Molecular Frontier by : National Research Council

Download or read book Beyond the Molecular Frontier written by National Research Council and published by National Academies Press. This book was released on 2003-03-19 with total page 238 pages. Available in PDF, EPUB and Kindle. Book excerpt: Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.

Molecular Simulations and Biomembranes

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Author : Mark S P Sansom
Publisher : Royal Society of Chemistry
ISBN 13 : 1849732159
Total Pages : 330 pages
Book Rating : 4.8/5 (497 download)

Book Synopsis Molecular Simulations and Biomembranes by : Mark S P Sansom

Download or read book Molecular Simulations and Biomembranes written by Mark S P Sansom and published by Royal Society of Chemistry. This book was released on 2010-08-01 with total page 330 pages. Available in PDF, EPUB and Kindle. Book excerpt: The need for information in the understanding of membrane systems has been caused by three things - an increase in computer power; methodological developments and the recent expansion in the number of researchers working on it worldwide. However, there has been no up-to-date book that covers the application of simulation methods to membrane systems directly and this book fills an important void in the market. It provides a much needed update on the current methods and applications as well as highlighting recent advances in the way computer simulation can be applied to the field of membranes and membrane proteins. The objectives are to show how simulation methods can provide an important contribution to the understanding of these systems. The scope of the book is such that it covers simulation of membranes and membrane proteins, but also covers the more recent methodological developments such as coarse-grained molecular dynamics and multiscale approaches in systems biology. Applications embrace a range of biological processes including ion channel and transport proteins. The book is wide ranging with broad coverage and a strong coupling to experimental results wherever possible, including colour illustrations to highlight particular aspects of molecular structure. With an internationally respected list of authors, its publication is timely and it will prove indispensable to a large scientific readership.

Chemistry Through Models

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Author : Colin J. Suckling
Publisher : CUP Archive
ISBN 13 : 9780521216616
Total Pages : 340 pages
Book Rating : 4.2/5 (166 download)

Book Synopsis Chemistry Through Models by : Colin J. Suckling

Download or read book Chemistry Through Models written by Colin J. Suckling and published by CUP Archive. This book was released on 1978-06-08 with total page 340 pages. Available in PDF, EPUB and Kindle. Book excerpt: An introduction to models. Making models. Conceptual models in chemistry. Models of reacting systems. Modelling in synthesis, spectroscopy, and structure determination. Modelling of biological systems. Designing chemical plant. Innovation.