Quantitative in Silico Chromatography : Computational Modelling of Molecular Interactions

Analytical chemists have increasingly turned their attention to drug discovery and drug analysis to solve fundamental biologically significant questions in physiology and genetics. As a complementary approach to the technological advance, computational chemical analysis is a promising technique with the potential to analyse the mechanisms of molecular interactions between analytes and fixed phase. This book, describes one approach to combining analytical and computational chemistries, and illustrates the power of this strategy in biological applications. Intended to stimulate new research into questions about the basic mechanisms of chromatographic separation and, perhaps, improve our understanding of enzyme reaction mechanisms, it will be appropriate for students and researchers in this field.