Anne-Marie Sapse – författare

This is a hands-on guide for the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save significant amounts of laboratory time. This book teaches the use of quantum chemical computer programs while side-stepping the complex mathematical details. The book focuses on what kinds of biological problems can be solved by quantum mechanical calculations and how to select the appropriate methods.

Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.

An up-to-date, comprehensive guide to LITHIUM CHEMISTRY Although lithium has been the subject of numerous individualstudies, this intriguing element has rarely been examined from thebroad perspective many researchers require. Lithium Chemistry: ATheoretical and Experimental Overview fills this void by providingthe most thorough and up-to-date overview available of currenttheories and experimental data. Supported by nearly two hundred illustrations, this book draws uponthe expertise of prominent researchers in the field, and treats thefull range of modern applications and techniques. The result is aunique and invaluable guide to lithium studies for researchers andgraduate students working in the fields of organic, inorganic, andorgano-metallic chemistry. Lithium Chemistry: A Theoretical and Experimental Overview assumesa background in quantum chemistry and experimental physicalchemistry at the graduate level and includes coverage of thesemajor topics:* Bonding, structures, and energies in organolithium compounds* Theoretical studies of aggregates of lithium compounds* Comparison of lithium and hydrogen bonds* Lithium atom matrix reactions with small molecules* NMR of organolithium compounds* Aspects of the thermochemistry of lithium compounds* The structure of lithiated amines and lithiated ethers--fromcarbanions to carbenoids* Complexes of inorganic lithium salts* Structures of lithium salts of heteroatom compounds* Synthetic ionophores for lithium ions

This volume describes in detail the technique of molecular orbital calculations for biochemistry. The level of presentation will be accessible to biochemists, and biophysicists.