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"Computational methods are transforming the work of chemical and pharmaceutical laboratories. Increasingly faster and more exact simulation algorithms have made quantum chemistry a valuable tool in the search for active substances.Written by a team of leading international quantum chemists, this book is aimed at both beginners as well as experienced users of quantum chemical methods. All commonly used quantum chemical methods are treated here, including Density Functional Theory, quantum and molecular mechanical approaches. Numerous examples illustrate the use of these methods for dealing with problems in pharmaceutical practice, whether the study of inhibitor binding, identifying the surface load of active substances or deriving molecular descriptors using quantum chemical tools."

"This book covers quality measurement, control, and improvement in combinatorial chemistry. Combinatorial chemistry has developed rapidly in the past decade, with great advances made by scientists working on analysis and purification of a large number of compounds and the analysis of polymer-bound compounds. However, formidable challenges lie ahead of today's researcher. For example, high-throughput analysis and purification technologies must be further developed to ensure combinatorial libraries are "purifiable," and "drugable." To this end, "Analysis and purification methods in combinatorial chemistry" describes various analytical techniques and systems for the development, validation, quality control, purification, and physicochemical testing of combinatorial libraries. A new volume in Wiley's "Chemical analysis" series, this text has four parts covering: various approaches to monitoring reactions on solid support and optimizing reactions for library synthesis; high-throughput analytical methods used to analyze the quality of libraries; high-throughput purification techniques; and, analytical methods applied in post-synthesis and post-purification stages.Drawing from the contributions of respected experts in combinatorial chemistry, this comprehensive book provides coverage of applications of Nuclear Magnetic Resonance (NMR), liquid chromatography/mass spectrometry (LC/MS), Fourier Transform Infrared (FTIR), micellar electrokinetic chromatography (MEKC) technologies, as well as other analytical techniques."