RSC Chromatography Monographs Quantitative In Silico Chromatography Computational Modelling of Molecular Interactions

All early chromatographic techniques, starting from the primitive "ancient" chromatography introduced by Tswett in the very early twentieth century, perfected in partition chromatography in the 1940s by Martin and Synge, and extended to a variety of additional separation mechanisms later, were first entirely experimental trial-and-error methods. The early years can also be characterized by searching for theoretical base of various separation techniques that would allow establishing relation between the structure of the analytes and their chromatographic behavior. The advent of computers followed by development of the new software then revolutionized the theoretical approaches and enabled detailed modeling instead of tedious experimentation. This book introduces the readers to the era of computational modeling in which molecular interactions are used to analyze the mechanisms of general molecular interactions with a special focus on biological applications. This article is protected by copyright. All rights reserved.