Molecula Structure And Conformational Variability In Crystals

Molecular Structure and Conformational Variability in Crystals

Crystal Structure Analysis for Chemists and Biologists

The fields of structural chemistry and biochemistry have blossomed in the last seventy years since X-ray diffraction was discovered in 1912. Dorothy Hodgkin, who obtained a Nobel Prize in 1965 for her X-ray diffraction work wrote 'a great advantage of X-ray analysis as a method of chemical structure analysis is its power to show some totally unexpected and surprising structure with, at the same time, complete certainty.' The results of all X-ray diffraction studies are used by chemists and buiochemists but these scientists need to be able to appreciate the significance and extent to which these results may be used. A number of books written for practicing crystallographers cover the theory and applications of X-ray diffraction, but few are of real practical use to non-specialists. In 'Crystal Structure Analysis for Biologists and Chemists', the general principles of crystal structure are presented in a highly readable way. The book of Glusker, who is internationally renowned, provides good coverage of theory, including data and understanding their significance.

Molecular Dynamics

Molecular dynamics is an important technique with applications in many areas, including drug design, protein engineering, macromolecular structure determination, and molecular recognition. This book concentrates on these exciting applications while briefly summarizing the essential mathematical background. Using standard molecular dynamics and related algorithms, results are presented on protein, carbohydrate, and nucleotide modeling and dynamics. Chapters covering relatively new applications, such as simulated annealing protocol and the free energy perturbation method, are also included. Molecular biologists, biochemists, and researchers in structural molecular biology, chemistry, crystallography, and computer modelling will find this book a useful reference resource.