QUANTITATIVE IN SILICO CHROMATOGRAPHY COMPUTATIONAL MODELLING OF MOLECULAR INTERACTIONS (HB 2014). Questo articolo non è disponibile.QUANTITATIVE IN SILICO CHROMATOGRAPHY COMPUTATIONAL MODELLING OF MOLECULAR INTERACTIONS (HB 2014)

The coupling of mass spectrometry or nuclear magnetic resonance to chromatography has broadened the possibilities for determining organic reaction mechanisms. And while many results have been published reporting these, even more can be achieved through modern computational methods. Combining computational and theoretical techniques with advanced chromatographic methods offers a powerful tool for quantitatively determining molecular interactions .

This book presents the possibilities for characterising biological applications by combining analytical and computational chemistries. Written by the author of “HPLC: A Practical Guide” (RSC, 1999), the book examines not only the behaviour of biological reactions per se, but also describes the behaviour of biological molecules in chromatography systems. Various software packages are reviewed, and most computations can be performed on a standard PC using accessible software. Consideration is given to a variety of chromatographic techniques and strategies for high-sensitivity detection are presented.

The first book of its kind, it will inspire readers to explore the possibilities of combining these techniques in their own work, whether at an industrial or academic level.

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.

Combining computational and theoretical techniques with advanced chromatographic methods offers a powerful tool for quantitatively determining the molecular interactions  taking place in separation and biological systems .  Written by the author of HPLC: A Practical Guide (RSC, 1999), the book uses computational models to examine  the interactions of analytes, including many biological molecules,  in chromatographic systems and extends these models to the  behaviour  of proteins in of biological reactions per se.

Various software packages are reviewed, and most computations can be performed on a standard PC using accessible software. Consideration is given to a variety of chromatographic techniques and strategies for high-sensitivity detection are presented.

The first book of its kind, it will inspire readers to explore the possibilities of combining these techniques in their own work, whether at an industrial or academic level.