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.

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.

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.

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.

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.