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
Release Date : 2006-12-08
Atomistic Approaches In Modern Biology written by Markus Reiher and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-12-08 with Science categories.
This series 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. This series remains valid and useful after 5 or 10 years. More information as well as the electronic version of the whole content available at: springerlink.com.
Computational Chemistry Methods In Structural Biology
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Author : Christo Christov
language : en
Publisher: Academic Press
Release Date : 2011-09-23
Computational Chemistry Methods In Structural Biology written by Christo Christov and has been published by Academic Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-09-23 with Science categories.
Published continuously since 1944, the Advances in Protein Chemistry and Structural Biology serial has been a continuous, essential resource for protein chemists. Covering reviews of methodology and research in all aspects of protein chemistry, including purification/expression, proteomics, modeling and structural determination and design, each volume brings forth new information about protocols and analysis of proteins while presenting the most recent findings from leading experts in a broad range of protein-related topics. This volume features articles on Computational Chemistry methods in Structural Biology. Essential resource for protein chemists This volume features articles on Computational Chemistry methods in Structural Biology
Theoretical Modeling Of Vibrational Spectra In The Liquid Phase
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Author : Martin Thomas
language : en
Publisher: Springer
Release Date : 2016-12-24
Theoretical Modeling Of Vibrational Spectra In The Liquid Phase written by Martin Thomas and has been published by Springer this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-12-24 with Science categories.
This thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data.
Annual Reports In Computational Chemistry
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Author : Ralph A. Wheeler
language : en
Publisher: Elsevier
Release Date : 2010-09-06
Annual Reports In Computational Chemistry written by Ralph A. Wheeler and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2010-09-06 with Science categories.
Annual Reports in Computational Chemistry is a new periodical providing timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Each volume is organized into (thematic) sections with contributions written by experts. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Annual Reports in Computational Chemistry is a "must" for researchers and students wishing to stay up-to-date on current developments in computational chemistry. Broad coverage of computational chemistry and up-to-date information Topics covered include bioinformatics, drug discovery, protein NMR, simulation methodologies, and applications in academic and industrial settings Each chapter reviews the most recent literature on a specific topic of interest to computational chemists
Chemical Modelling
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Author : Michael Springborg
language : en
Publisher: Royal Society of Chemistry
Release Date : 2012-09
Chemical Modelling written by Michael Springborg and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-09 with Reference categories.
Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current chemical modelling methods and applications.
Vcd Spectroscopy For Organic Chemists
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Author : Philip J. Stephens
language : en
Publisher: CRC Press
Release Date : 2012-06-25
Vcd Spectroscopy For Organic Chemists written by Philip J. Stephens and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2012-06-25 with Science categories.
Stimulated by the increasing importance of chiral molecules as pharmaceuticals and the need for enantiomerically pure drugs, techniques in chiral chemistry have been expanded and refined, especially in the areas of chromatography, asymmetric synthesis, and spectroscopic methods for chiral molecule structural characterization. In addition to synthet
Ionic Liquids
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Author : Barbara Kirchner
language : en
Publisher: Springer
Release Date : 2009-12-01
Ionic Liquids 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 2009-12-01 with Science categories.
“Ionic liquids will never find application in industry”, “I don’t understand this fad for ionic liquids” and “there is no widespread interest in these systems” are just three of quotes from the reports of referees for research proposals that I have received over the years. I wonder what these people think today. There are currently at least nine large-scale industrial uses of ionic liquids, including, we now rec- nise, the production of ?-Caprolactam (a monomer for the production of nylon-6) [1]. There has been a steady increase in the interest in ionic liquids for well over a decade and last year the number of papers and patents including ionic liquids was counted in the thousands. This remarkable achievement has been built on the hard work and enthusiasm, first of a small band of devotees, but now of huge numbers of scientists all over the world who do not see themselves as specialists in ionic liquids. The ionic liquids field continues to develop at an incredible rate. No sooner do I think that I am on top of the literature than it turns out that a whole new area of work has emerged without me noticing. Things that were once supposedly impos- 1 sible in ionic liquids, such as measuring the H NMR of solutes, are now widely applicable (see Chapter 8). Hence, collected volumes such as this are very w- come.
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
Simulating Enzyme Reactivity
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Author : Inaki Tunon
language : en
Publisher: Royal Society of Chemistry
Release Date : 2016-11-16
Simulating Enzyme Reactivity written by Inaki Tunon and has been published by Royal Society of Chemistry this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-11-16 with Science categories.
The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has been attracting increasing attention in recent years due to the potential applications in the development of new drugs or new environmental-friendly catalysts. Featuring contributions from renowned authors, including Nobel Laureate Arieh Warshel, this book explores the theories, methodologies and applications in simulations of enzyme reactions. It is the first book offering a comprehensive perspective of the field by examining several different methodological approaches and discussing their applicability and limitations. The book provides the basic knowledge for postgraduate students and researchers in chemistry, biochemistry and biophysics, who want a deeper understanding of complex biological process at the molecular level.
Multifrequency Electron Paramagnetic Resonance
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Author : Sushil K. Misra
language : en
Publisher: John Wiley & Sons
Release Date : 2011-03-31
Multifrequency Electron Paramagnetic Resonance written by Sushil K. Misra 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 2011-03-31 with Science categories.
Filling the gap for a systematic, authoritative, and up-to-date review of this cutting-edge technique, this book covers both low and high frequency EPR, emphasizing the importance of adopting the multifrequency approach to study paramagnetic systems in full detail by using the EPR method. In so doing, it discusses not only the underlying theory and applications, but also all recent advances -- with a final section devoted to future perspectives.