Atomistic Approaches In Modern Biology
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Atomistic Approaches In Modern Biology
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Author : Markus Reiher
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-01-08
Atomistic Approaches In Modern Biology written by Markus Reiher and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-01-08 with Science categories.
With contributions by numerous experts
Molecular Modeling At The Atomic Scale
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Author : Ruhong Zhou
language : en
Publisher: CRC Press
Release Date : 2014-08-21
Molecular Modeling At The Atomic Scale written by Ruhong Zhou and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-08-21 with Science categories.
Although molecular modeling has been around for a while, the groundbreaking advancement of massively parallel supercomputers and novel algorithms for parallelization is shaping this field into an exciting new area. Developments in molecular modeling from experimental and computational techniques have enabled a wide range of biological applications. Responding to this renaissance, Molecular Modeling at the Atomic Scale: Methods and Applications in Quantitative Biology includes discussions of advanced techniques of molecular modeling and the latest research advancements in biomolecular applications from leading experts. The book begins with a brief introduction of major methods and applications, then covers the development of cutting-edge methods/algorithms, new polarizable force fields, and massively parallel computing techniques, followed by descriptions of how these novel techniques can be applied in various research areas in molecular biology. It also examines the self-assembly of biomacromolecules, including protein folding, RNA folding, amyloid peptide aggregation, and membrane lipid bilayer formation. Additional topics highlight biomolecular interactions, including protein interactions with DNA/RNA, membrane, ligands, and nanoparticles. Discussion of emerging topics in biomolecular modeling such as DNA sequencing with solid-state nanopores and biological water under nanoconfinement round out the coverage. This timely summary contains the perspectives of leading experts on this transformation in molecular biology and includes state-of-the-art examples of how molecular modeling approaches are being applied to critical questions in modern quantitative biology. It pulls together the latest research and applications of molecular modeling and real-world expertise that can boost your research and development of applications in this rapidly changing field.
Theoretical And Computational Approaches To Predicting Ionic Liquid Properties
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Author : Aswathy Joseph
language : en
Publisher: Elsevier
Release Date : 2020-11-18
Theoretical And Computational Approaches To Predicting Ionic Liquid Properties written by Aswathy Joseph and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-11-18 with Science categories.
Theoretical and Computational Approaches to Predicting Ionic Liquid Properties highlights new approaches to predicting and understanding ionic liquid behavior and selecting ionic liquids based on theoretical knowledge corroborated by experimental studies. Supported throughout with case studies, the book provides a comparison of the accuracy and efficiency of different theoretical approaches. Sections cover the need for integrating theoretical research with experimental data, conformations, electronic structure and non-covalent interactions, microstructures and template effects, thermodynamics and transport properties, and spectro-chemical characteristics. Catalytic and electrochemical properties are then explored, followed by interfacial properties and solvation dynamics. Structured for ease of use, and combining the research knowledge of a global team of experts in the field, this book is an indispensable tool for those involved with the research, development and application of ionic liquids across a vast range of fields. Highlights new approaches for selecting ionic liquids by combining theoretical knowledge with experimental and simulation-based observations Discusses how theoretical simulation can help in selecting specific anion-cation combinations to show enhanced properties of interest Compares the accuracy and efficiency of different theoretical approaches for predicting ionic and liquid characteristics
Analytical Methods In Supramolecular Chemistry
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Author : Christoph A. Schalley
language : en
Publisher: John Wiley & Sons
Release Date : 2012-03-26
Analytical Methods In Supramolecular Chemistry written by Christoph A. Schalley and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-03-26 with Science categories.
The second edition of "Analytical Methods in Supramolecular Chemistry" comes in two volumes and covers a broad range of modern methods and techniques now used for investigating supramolecular systems, e. g. NMR spectroscopy, mass spectrometry, extraction methods, crystallography, single molecule spectroscopy, electrochemisty, and many more. In this second edition, tutorial inserts have been introduced, making the book also suitable as supplementary reading for courses on supramolecular chemistry. All chapters have been revised and updated and four new chapters have been added. A must-have handbook for Organic and Analytical Chemists, Spectroscopists, Materials Scientists, and Ph.D. Students in Chemistry. From reviews of the first edition: "This timely book should have its place in laboratories dealing with supramolecular objects. It will be a source of reference for graduate students and more experienced researchers and could induce new ideas on the use of techniques other than those usually used in the laboratory." Journal of the American Chemical Society (2008) VOL. 130, NO. 1 doi: 10.1021/ja0769649 "The book as a whole or single chapters will stimulate the reader to widen his horizon in chemistry and will help him to have new ideas in his research." Anal Bioanal Chem (2007) 389:2039-2040 DOI: 10.1007/s00216-007-1677-1
In Situ Nmr Methods In Catalysis
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Author : Joachim Bargon
language : en
Publisher: Springer Science & Business Media
Release Date : 2007-05-15
In Situ Nmr Methods In Catalysis written by Joachim Bargon and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2007-05-15 with Science categories.
Achemist,facedwiththeproblemofdeterminingthemechanismofachemical reaction, tries to identify a set of reactions that will account for the observed behavior:Ideally,asmallsetofknownreactionsshoulddescribeingreatdetail exactly what takes place at each stage of a chemical transformation. The fact that many reactions proceed in a stepwise fashion can most convincingly be demonstrated if intermediate species can be isolated and shown to proceed to the same products under otherwise identical reaction conditions. An - termediate is the reaction product of each of these steps, except for the last onethatformsthe?nalproduct. Someintermediatesarestablecompoundsin theirownright;someothers,however,aresoreactivethattheirisolationisnot possible. Occasionally, evidence for the existence of short-lived intermediates may be obtained, in particular by spectroscopic observation. The latter may - low a direct observation or an indirect inference from unusual phenomena occurring in the reaction products during in situ investigations of their c- responding chemical reactions. In NMR spectroscopy, for example, transient emissionandenhanced absorptionlinesmaybeobserved, andoneisinclined to believe that there is a universal and unambiguous reason for their appe- ance. Thisisnotnecessarilythecase,however,sincethisseeminglyidentical phenomenon may have a strikingly different origin: During free radical re- tions,aphenomenoncalledchemicallyinduced dynamicnuclear polarization (CIDNP) may give rise to virtually the same effect as occasionally observed duringhomogeneous(andpossiblyevenheterogeneous)hydrogenations:The latter phenomenon, called parahydrogen-induced polarization (PHIP), has a completely different physical basis. It was ?rst noticed twenty years later than CIDNP and occurs if there is an imbalance of the two spin isomers of symmetric molecules such as dihydrogen when hydrogenating unsaturated compoundsusingappropriatecatalysts. Thesetwoeffects,ifnotdifferentiated properly, can cause misinterpretations of reaction mechanisms, as occurred initially when their different origins had not yet been understood approp- ately.
Microwave Methods In Organic Synthesis
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Author : Mats Larhed
language : en
Publisher: Springer
Release Date : 2006-09-21
Microwave Methods In Organic Synthesis written by Mats Larhed and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-09-21 with Science categories.
This book presents critical reviews of the present position and future trends in modern chemical research. It contains short and concise reports on chemistry, each written by the world renowned experts. The book is still valid and useful after 5 or 10 years. More information as well as the electronic version of the whole content is available at: springerlink.com. The book will interest scientists and practitioners in the mentioned fields and in industry.
Fragmentation Toward Accurate Calculations On Complex Molecular Systems
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Author : Mark S. Gordon
language : en
Publisher: John Wiley & Sons
Release Date : 2017-10-23
Fragmentation Toward Accurate Calculations On Complex Molecular Systems written by Mark S. Gordon and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-23 with Science categories.
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.
Structural And Mechanistic Enzymology
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Author :
language : en
Publisher: Academic Press
Release Date : 2017-07-17
Structural And Mechanistic Enzymology written by and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-07-17 with Medical categories.
Structural and Mechanistic Enzymology, Volume 109, the latest release in the Advances in Protein Chemistry and Structural Biology series, is an essential resource for protein chemists. Chapters in this new volume include Collagenolytic Matrix Metalloproteinase Structure–Function Relationships: Insights from Molecular Dynamics Studies, Computational Glycobiology: Mechanistic Studies of Carbohydrate-Active Enzymes and Implication for Inhibitor Design, Computational Biochemistry─Enzyme Mechanisms Explored, and A Paradigm for C─H Bond Cleavage: Structural and Functional Aspects of Transition State Stabilization by Mandelate Racemase. This series presents new information on protocols and analysis of proteins, with each volume guest edited by leading experts in a broad range of protein-related topics. This volume presents state-of-the-art contributions, providing insights into the relationship between enzyme structure, catalysis, and function. Provides cutting-edge developments in protein chemistry and structural biology Features new information about protocols and analysis of proteins Contains chapters written by authorities in their respective fields Targeted to a wide audience of researchers, specialists and students
Electronic Effects In Organic Chemistry
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Author : Barbara Kirchner
language : en
Publisher: Springer
Release Date : 2014-10-27
Electronic Effects In Organic Chemistry written by Barbara Kirchner and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2014-10-27 with Science categories.
The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students
Electron Density And Chemical Bonding Ii
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Author : Dietmar Stalke
language : en
Publisher: Springer
Release Date : 2012-06-05
Electron Density And Chemical Bonding Ii written by Dietmar Stalke and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-05 with Science categories.
T. Koritsanszky, A. Volkov, M. Chodkiewicz: New Directions in Pseudoatom-Based X-Ray Charge Density Analysis.- B. Dittrich, D. Jayatilaka: Reliable Measurements of Dipole Moments from Single-Crystal Diffraction Data and Assessment of an In-Crystal Enhancement.- B. Engels, Th. C. Schmidt, C. Gatti, T. Schirmeister, R.F. Fink: Challenging Problems in Charge Density Determination: Polar Bonds and Influence of the Environment.- S. Fux, M. Reiher: Electron Density in Quantum Theory.- K. Meindl, J.Henn: Residual Density Analysis.- C. Gatti: The Source Function Descriptor as a Tool to Extract Chemical Information from Theoretical and Experimental Electron Densities.