“…detailed analysis of the steps involved in the molecular modeling process without delving too deeply into the complicated mathematical parameters that often seem to weigh down other texts.” (Journal of Chemical Education, June 2006)
“This book…is easy to read and provides useful information on almost all the available software in the field… In summary this is a highly recommended book for anyone who approaches, for the first time, the important field of bioinformatics.” (ChemPhysChem)
“Summarizing, this textbook provides a very well taken, up–to–date introduction to the fascinating world of molecular modeling that comes at a moderate, affordable price. Its scope has been widened compared to the first edition, and the authors have succeeded in providing a didactic approach to the understanding of various modeling concepts. A job very well done! I can recommend it without hesitation.” (ChemBioChem, 9/2004)
“In summary, this is an excellent introductory text for the rapidly evolving field of molecular modeling and computer–aided drug design. It includes numerous up–to–date and useful references.” (Journal of Medicinal Chemistry, 2004, Vol. 47, No. 18)
“…detailed analysis of the steps involved in the molecular modeling process without delving too deeply into the complicated mathematical parameters that often seem to weigh down other texts.” (Journal of Chemical Education, June 2006)
Written by experienced experts in molecular modeling, this book describes the basics to the extent that is necessary to reliably judge the results from molecular modeling calculations.
Without unnecessary overhead it leads the reader from simple calculations on small molecules to the modeling of proteins and other relevant biomolecules. The beginner is guided through the first modeling experiment, and the routine user of modeling software provided with invaluable troubleshooting hints. A unique resource for students, researchers and lecturers, now available in all–new and enlarged edition.
“If currently popular ‘Dummies’ series of computer books were to publish a volume on molecular modeling this would be it” (Journal of the American Chemical Society)
“This book is well written and assumes no prior knowledge of molecular biology, statistical mechanics, or quantum chemistry. The authors provide practical hints for the application of the majority of available programs in computational chemistry” (Computers in Physics)
About the Author
Hans–Dieter Höltje is director of the Institute of Pharmaceutical Chemistry at the Heinrich–Heine–Universität Düsseldorf, where he also holds the chair of Medicinal Chemistry. His main interest is the molecular mechanism of drug action. He is especially interested in modeling G–Protein–Coupled receptors, cytochromes, enzymes of therapeutic importance and phospholipid membranes.
Wolfgang Sippl is Professor of Pharmaceutical Chemistry at the Martin–Luther–University of Halle–Wittenberg, Germany. He is interested in 3D QSAR, molecular docking and molecular dynamics, and their applications in drug design and pharmacokinetics.
Didier Rognan leads the Drug Bioinformatics Group at the Laboratory for Molecular Pharmacochemistry in Illkrich (France) He is mainly interested in all aspects (method development, applications) of protein–based drug design and virtual screening.
Gerd Folkers is Professor of Pharmaceutical Chemistry at the ETH Zurich. The focus of his research is the molecular interaction between drugs and their binding sites. Besides his work on the molecular mechanism of “conventional” nucleoside therapeutics against virus infection and cancer, his special interest has shifted to immuno–therapeutics.
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