Quantitative In Silico Chromatography: Computational Modelling of Molecular Interactions (RSC Chromatography Monographs, 19) - Hardcover

Hanai, Toshihiko T.

 
9781849739917: Quantitative In Silico Chromatography: Computational Modelling of Molecular Interactions (RSC Chromatography Monographs, 19)
Hardcover
ISBN 10: 1849739919 ISBN 13: 9781849739917
Verlag: Royal Society of Chemistry, 2014

Inhaltsangabe

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.

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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.

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Quantitative In Silico Chromatography

Computational Modelling of Molecular Interactions

By Toshihiko Hanai

The Royal Society of Chemistry

Copyright © 2014 Toshihiko Hanai
All rights reserved.
ISBN: 978-1-84973-991-7

Contents

Chapter 1 Introduction, 
Chapter 2 Basic Concepts of Molecular Interaction Energy Values, 
Chapter 3 The Design of Model Phases for Chromatography, 
Chapter 4 Retention in Gas Chromatography, 
Chapter 5 Retention in Normal-Phase Liquid Chromatography, 
Chapter 6 Retention in Reversed-Phase Liquid Chromatography, 
Chapter 7 Retention in Ion-Exchange Liquid Chromatography, 
Chapter 8 Enantioseparation, 
Chapter 9 Human Serum Albumin–Drug Binding Affinity Based on Liquid Chromatography, 
Chapter 10 Quantitative Analyses of Protein Affinity Chromatography, 
Chapter 11 Mechanisms of Highly Sensitive Detection, 
Appendix, 
Subject Index,


CHAPTER 1

Introduction

1.1 Fundamental Phenomena in Chromatography

The quantitative analysis of molecular interactions is of fundamental interest, and the development of computer software has made it easy to calculate the theoretical properties of molecules. Feasibility can be demonstrated using simple, small molecules. Alkanes have demonstrated van der Waals energy contribution, and alkanols demonstrated the additional hydrogen-bonding energy contribution. Ion–ion interactions were related to the electrostatic energy contribution, and amino acids demonstrated the contribution of steric hindrance.

Chromatography is one technique that is used to measure molecular interaction strengths using model compounds, and an excellent technique for measuring the relative physico-chemical values of molecules in a short amount of time. Molecular recognition, the retention time difference, in chromatography can be quantitatively studied. Typical molecular interaction forces are clearly observed in different types of chromatography as the retention time differences of analytes. The individual molecular interaction forces are solubility factors. Chromatographic retention is based on the combination of solubility factors. Consistent with the concept of "like dissolves like" proposed by Henry Freiser, the retention mechanisms of chromatography are the same. Different types of chromatography demonstrate the typical molecular interaction forces, as summarized in Figure 1.1. If we can reconstruct quantitatively obtained solubility factors, we can quantitatively analyze the chromatographic retention time.

Computational chemical analysis methods provide the molecular interaction energy as the sum of mainly van der Waals, hydrogen bonding, and electrostatic energy values. The van der Waals energy is related to molecular size, hence, the contact surface area between an analyte and an adsorbent contributes to the molecular interaction energy. When hydrogen bonding exists between an analyte and an adsorbent, hydrogen-bonding energy contributes to the molecular interaction energy. When ion–ion interactions exist, electrostatic energy contributes to the molecular interaction energy.

The measurement of direct interactions reveals the different strengths of molecular interactions between an analyte and the packing material surface or liquid phase. In gas chromatography, the retained compounds are vaporized and moved toward the column outlet. The analyte's volatility in the carrier gas affects the retention time.

In special cases, polar gases such as ammonia, formic acid and water are doped into the carrier gas to improve the analyte's solubility i

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Verlag
Royal Society of Chemistry
Erscheinungsdatum
2014
Sprache
Englisch
ISBN 10 
1849739919
ISBN 13 
9781849739917
Einband
Gebundene Ausgabe
Anzahl der Seiten
338
Kontakt zum Hersteller
Nicht verfügbar
Verantwortliche Person
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