This book provides an updated review of the latest advances experienced in recent years in the field of molecular modelling and simulation of biomolecular recognition, with particular emphasis towards the development of efficient strategies in structure-based drug design. The main aims of the book are to provide a detailed description of the physico-chemical principles that underlie the ligand-receptor interaction, to describe the methodological basis of computational tools to elucidate the molecular features that modulate the ligand-receptor interaction and to highlight the impact of the methodological innovations in drug design. The publication covers a wide range of topics relevant to the development of drugs and provides, in a single volume, a comprehensive description of the major methodological strategies available for rational drug discovery. There are two main features that make this book unique. Firstly, the contents are oriented to provide a physico-chemical basis of the methodological tools described in the book, which capture the essential features inherent to the recognition between ligands and their receptors. Secondly, standard formalisms widely accepted in the pharmaceutical and medicinal chemistry arena are presented with an updated review of the latest advances experienced in the field. Overall, the contents of the book provide the reader with clear guidelines to calibrate the performance of the current methodologies used in drug design. The book will be essential reading for academic and industrial researchers working in modelling of biomolecular systems and drug discovery.

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