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Category :
Languages : en
Pages : 0
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Book Description
The goal of the proposal was to develop rapid computational methods for the accurate calculation of conformational free energies, binding free energies and solvation free energies of biomolecules. This was accomplished through (a) the development of an accurate parameter set for the calculation of solvation free energies, (b) the design of a new method to carry out high level quantum mechanical calculations in different solvent/macromolecule environments, (c) the design of a new method to calculate alkane/water partition coefficients, and (d) the development of a general quantum mechanical/continuum method to calculate solvation free energies. The availability of simple physical models to calculate solvent effects on stability should provide a firm physical basis for the design of new proteins and biomimetics with desired solubilities and stabilities in different environments.
Author:
Publisher:
ISBN:
Category :
Languages : en
Pages : 0
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Book Description
The goal of the proposal was to develop rapid computational methods for the accurate calculation of conformational free energies, binding free energies and solvation free energies of biomolecules. This was accomplished through (a) the development of an accurate parameter set for the calculation of solvation free energies, (b) the design of a new method to carry out high level quantum mechanical calculations in different solvent/macromolecule environments, (c) the design of a new method to calculate alkane/water partition coefficients, and (d) the development of a general quantum mechanical/continuum method to calculate solvation free energies. The availability of simple physical models to calculate solvent effects on stability should provide a firm physical basis for the design of new proteins and biomimetics with desired solubilities and stabilities in different environments.
Author: Armando Gomez-Puyou
Publisher: CRC Press
ISBN: 9780849348235
Category : Medical
Languages : en
Pages : 304
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Book Description
Biomolecules and Organic Solvents discusses the behavior of enzymes and multi-enzyme complexes in organic solvents, in addition to the problem of water-protein interactions and the characteristics of water at interphases. It attempts to bridge the gap between the all water and the organic solvents systems from the point of view of enzyme structure and function. The mechanism of action of enzymes dispersed in anhydrous organic solvents and the biotechnological perspectives of the field are evaluated, and new information regarding the function and characteristics of complex multi-enzymatic systems and whole cells in organic solvents are examined. New developments regarding the nature of the water pool and interphases of reverse micelles and their enzyme kinetics are also explored. The characteristics and properties of enzymes trapped in reverse micelles are discussed throughout the book. Biomolecules in Organic Solvents is essential reading for biochemists, molecular biologists, and others working in related fields.
Author: Christian Reichardt
Publisher:
ISBN:
Category : Chemistry, Organic
Languages : en
Pages : 372
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Book Description
Author: Valérie Mireault
Publisher: Nova Science Publishers
ISBN: 9781536182262
Category :
Languages : en
Pages : 285
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Book Description
In Solvent Effects in Chemistry: Advances in Applications and Research, a critical review of solvent influence on the performance of metal catalysts in the hydrogenation of carbonyl compounds, specifically unsaturated aldehydes, ketones and ketoesters, is provided.Additionally, the effects of solvent on the kinetics and mechanism of different reactions, stability, and sensitivity of the nanostructures are investigated.The uses of a large of variety of solvents varying from non-polar low basic solvents to polar strong basic solvents are discussed, showing that the properties of different solvents strongly influence the product composition of both studied reactions.The effects of solvent on the isomerization of monoterpenes epoxides as α- and β-pinene epoxide, limonene epoxide, verbenol epoxide, and nopol epoxide are explained from molecular and mechanistic points of view.The concluding study explores how heterolytic bond dissociation forms ionic species, while the corresponding homolytic bond dissociation results in the formation of neutral radical species.
Author: Edward Amis
Publisher: Elsevier
ISBN: 0323148522
Category : Science
Languages : en
Pages : 487
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Book Description
Solvent Effects on Chemical Phenomena, Volume I discusses the developments in the understanding of solvent effects on chemical phenomena in solution. This five-chapter volume begins with a discussion on the general concepts of various solvation types, including positive and negative, inner and outer sphere, and mixed component. The subsequent chapter deals with the determination of the actual solvation number for single ions. A short list of the total effective hydration numbers of electrolytes determined from temperature dependence of proton shifts is also provided in this chapter. Another chapter presents a number of examples of the unusual properties of certain mixed aqueous systems. The solvent effects on reaction rates and mechanisms are highlighted in the concluding chapter. This chapter also covers various types of solvents, such as protic and dipolar aprotic. The enthalpy and entropy of activation in salvation and the Finkelstein reactions are also discussed. Research chemists and scientists, teachers, and students with courses in solution chemistry will greatly benefit from this volume.
Author: Chang-Hwei Chen
Publisher: Springer Nature
ISBN: 3031086058
Category : Science
Languages : en
Pages : 180
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Book Description
This new book provides comprehensive coverage of the subjects of deuterium oxide and deuteration in biosciences, with an emphasis on the biochemical, biomedical, and pharmacological aspects. Deuterium oxide and deuteration effects also offer various implications for health-related issues, including diseases, vaccines and drugs. Organized in six sections, the chapter topics include the role of regular and heavy water in biosciences, and their implications to biomolecules, biochemical processes, health-related research, and pharmacology. Due to the broad scope, the book may be used as a supplemental text for upper-level undergraduate and graduate courses in the related fields of biochemistry, biology, biomedical sciences, biophysics, and pharmacology. Researchers and pharmaceutical industry professionals will also find the content useful in order to gain knowledge and better understand the implications of deuterium oxide and deuteration research.
Author: Erwin Buncel
Publisher: John Wiley & Sons
ISBN: 1119030986
Category : Technology & Engineering
Languages : en
Pages : 241
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Book Description
This book introduces the concepts, theory and experimental knowledge concerning solvent effects on the rate and equilibrium of chemical reactions of all kinds. It begins with basic thermodynamics and kinetics, building on this foundation to demonstrate how a more detailed understanding of these effects may be used to aid in determination of reaction mechanisms, and to aid in planning syntheses. Consideration is given to theoretical calculations (quantum chemistry, molecular dynamics, etc.), to statistical methods (chemometrics), and to modern day concerns such as "green" chemistry, where utilization and disposal of chemical waste or by-products in an environmentally safe way is as important as achieving the desired end products by all chemists nowadays. The treatment progresses from elementary to advanced material in straightforward fashion. The more advanced topics are not developed in an overly rigorous way so that upper-level undergraduates, graduates, and newcomers to the field can grasp the concepts easily.
Author: John G. Kirkwood
Publisher: CRC Press
ISBN: 9780677010304
Category : Science
Languages : en
Pages : 320
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Book Description
Author: Christian Reichardt
Publisher: Wiley-VCH
ISBN:
Category : Science
Languages : en
Pages : 564
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Book Description
Solvents and Solvent Effects in Organic Chemistry Christian Reichardt From reviews of the first edition: This monograph can be recommended as a standard work to everyone who wants to be fully informed on the current knowledge of solvent effects in organic chemistry. It will be used successfully in research and industry to find the optimal reaction medium in the planning of a synthesis. Journal fúr praktische Chemie This is an extremely useful book which is well referenced (Chapter 5 alone lists 451 references) and it should find a place in the library of every practicing chemist who has occasion to call upon solvents to facilitate his reactions. Within hours of the book's arrival on my desk it had been confiscated by two of my students who have found it extremely useful. Journal of the American Chemical Society
Author: F. Hirata
Publisher: Springer Science & Business Media
ISBN: 1402025904
Category : Science
Languages : en
Pages : 366
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Book Description
Molecular Theory of Solvation presents the recent progress in the statistical mechanics of molecular liquids applied to the most intriguing problems in chemistry today, including chemical reactions, conformational stability of biomolecules, ion hydration, and electrode-solution interface. The continuum model of "solvation" has played a dominant role in describing chemical processes in solution during the last century. This book discards and replaces it completely with molecular theory taking proper account of chemical specificity of solvent. The main machinery employed here is the reference-interaction-site-model (RISM) theory, which is combined with other tools in theoretical chemistry and physics: the ab initio and density functional theories in quantum chemistry, the generalized Langevin theory, and the molecular simulation techniques. This book will be of benefit to graduate students and industrial scientists who are struggling to find a better way of accounting and/or predicting "solvation" properties.
