Molecular Aspects Of Biotechnology Computational Models And Theories

Molecular Aspects of Biotechnology: Computational Models and Theories

Although biotechnology emerged from the genetic engineering revolution of the '70s, the knowledge of the structure of genes revealed its molecular aspects. Molecular biotechnology is a multidisciplinary domain of research in which experiments, simulations, and theories interact. At present, the huge increase in computer power allows us to carry out numerical simulations of biochemical systems. However, a fundamental question appears concerning the sophistication of the model utilized to capture the main features of biomolecules and biochemical processes. In the present book a group of leading specialists in molecular biotechnology provides an answer to this question. This book is thus an excellent tool for those researchers wishing to know the state-of-the-art in this domain. The book spans the range from molecular conformations through protein folding, and from chemical reactivity through enzymatic action. Furthermore, it formulates recommendations for future research in molecular biotechnology.

NIDA Research Monograph

Molecular Orbital Calculations for Biological Systems

Molecular Orbital Calculations for Biological Systems is a hands-on guide to computational quantum chemistry and its applications in organic chemistry, biochemistry, and molecular biology. With improvements in software, molecular modeling techniques are now becoming widely available; they are increasingly used to complement experimental results, saving significant amounts of lab time. Common applications include pharmaceutical research and development; for example, ab initio and semi-empirical methods are playing important roles in peptide investigations and in drug design. The opening chapters provide an introduction for the non-quantum chemist to the basic quantum chemistry methods, ab initio, semi-empirical, and density functionals, as well as to one of the main families of computer programs, the Gaussian series. The second part then describes current research which applies quantum chemistry methods to such biological systems as amino acids, peptides, and anti-cancer drugs. Throughout the authors seek to encourage biochemists to discover aspects of their own research which might benefit from computational work. They also show that the methods are accessible to researchers from a wide range of mathematical backgrounds. Combining concise introductions with practical advice, this volume will be an invaluable tool for research on biological systems.