Protein Folding And Drug Design

One of the great unsolved problems of science and also physics is the prediction of the three dimensional structure of a protein from its amino acid sequence: the folding problem. It may be stated that the deep connection existing between physics and protein folding is not so much, or in any case not only, through physical methods (experimental: X–rays, NMR, etc, or theoretical: statistical mechanics, spin glasses, etc), but through physical concepts. In fact, protein folding can be viewed as an emergent property not contained neither in the atoms forming the protein nor in the forces acting among them, in a similar way as superconductivity emerges as an unexpected coherent phenomenon taking place on a sea of electrons at low temperature. Already much is known about the protein folding problem, thanks, among other things, to protein engineering experiments as well as from a variety of theoretical inputs: inverse folding problem, funnel–like energy landscapes (Peter Wolynes), helix–coil transitions, etc. Although quite different in appearance, the fact that the variety of models can account for much of the experimental ?ndings is likely due to the fact that they contain much of the same (right) physics. A physics which is related to the important role played by selected highly conserved, “hot”, amino acids which participate to the stability of independent folding units which, upon docking, give rise to a (post–critical) folding nucleus lying beyond the highest maximum of the free energy associated to the process.

One of the great unsolved problems of science and also of physics is the prediction of the three dimensional structure of a protein from its amino acid sequence. It may be stated that the deep connection existing between physics and protein folding is not so much, or in any case not only, through physical methods, but through physical concepts.

This text offers in-depth perspectives on every aspect of protein structure identification, assessment, characterization, and utilization, for a clear understanding of the diversity of protein shapes, variations in protein function, and structure-based drug design. The authors cover numerous high-throughput technologies as well as computational met

This work covers the impact of computational structural biology on protein structure prediction methods, macromolecular function and protein design, and key methods in drug discovery. It also addresses the computational challenges of experimental approaches in structural biology.

One of the great unsolved problems of science and also of physics is the prediction of the three dimensional structure of a protein from its amino acid sequence. It may be stated that the deep connection existing between physics and protein folding is not so much, or in any case not only, through physical methods, but through physical concepts.

Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

Covering experiment and theory, bioinformatics approaches, and state-of-the-art simulation protocols for better sampling of the conformational space, this volume describes a broad range of techniques to study, predict, and analyze the protein folding process. Protein Folding Protocols also provides sample approaches toward the prediction of protein structure starting from the amino acid sequence, in the absence of overall homologous sequences.