QUANTITATIVE IN SILICO CHROMATOGRAPHY: COMPUTATIONAL MODELLING OF MOLECULAR INTERACTIONS

Toshihiko Hanai

ISBN 10: 1849739919 / ISBN 13: 9781849739917

Published by Royal Society of Chemistry, 2014

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Synopsis:

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.

From the Back Cover:

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.

Bibliographic Details

Title: QUANTITATIVE IN SILICO CHROMATOGRAPHY: ...
Publisher: Royal Society of Chemistry
Publication Date: 2014
Binding: Hardcover
Condition: New