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Molecular Modelling: Computational Chemistry Demystified Authors: Peter Bladon, John Gorton, Robert B Hammond

About this book

This book is a practical, easy to use guide for readers with limited experience of molecular modelling. It will provide students at the undergraduate and early postgraduate chemistry level with a similar entry to modelling. The needs of independent readers are catered for by the inclusion of instructions for acquiring and setting up a suitable computer. Unlike many other textbooks in this field, the authors avoid extensive discussion around complex mathematical foundations behind the methods, choosing instead to provide the reader with the choice of methods themselves. To further these aims of the book, compact discs are included that provide a comprehensive suite of modelling software and datasets. The continuing interest of the pharmaceutical industry in molecular modelling in early stage drug design is recognized by the inclusion of chapters Medicinal Chemistry and Drug Discovery. There is a chapter on modelling of the solid state, a subject that is also of importance for pharma, where problems due to polymorphism in the crystalline forms of drugs are often encountered in the later design stages.

Book content

  • Introduction
  • Computers for Molecular Modelling
  • Software for Molecular Modelling and Computational Chemistry
  • Using INTERCHEM for molecular modelling
  • Molecular Modelling of Proteins and Nucleic acids
  • Essential Information on Crystal Structures
  • Solid State Molecular Modelling
  • The Source of Archived 3D Chemical Structure Information
  • Molecular Modelling and Medicinal Chemistry
  • Appendices.

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This book contains 310 pages.

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Publication details

Print publication date
09 Nov 2011
Copyright year
Print ISBN
ePub eISBN

Author information

Following from a PhD at St Andrews and postdoctoral research at the University of Strathclyde, John Gorton devoted his career to teaching chemistry and physics at secondary school level at Dumbarton Academy. He has a wide experience of building and configuring computers for scientific and general use. Peter Bladon has been an Honorary Reader in the Department of Chemistry at University of Strathclyde since his retirement in 1991. With a background of forty years of teaching organic chemistry and spectrometry, he turned his attention to designing molecular modelling software and co-launched INTERCHEM. Robert B Hammond is currently Lecturer in the Institute of Particle Science and Engineering at the University of Leeds. He is an experienced formulation scientist and process engineering and developer of computer code for crystal structure prediction.