Molecular aspects of biotechnology : computational models and theories : [proceedings of the NATO Advanced Research Workshop on the Role of Computational Models and Theories in Biotechnology, Sant Feliu de Guíxols, Spain, 13-19 June 1991

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. Front Matter....Pages i-xiv Conformational Energy Calculations on Polypeptides and Proteins....Pages 1-15 Computer Modeling of Constrained Peptide Systems....Pages 17-38 Peptide Conformational Potential Energy Surfaces and their Relevance to Protein Folding....Pages 39-82 Dynamic Shape Analysis of Biomolecules Using Topological Shape Codes....Pages 83-104 Computer Simulation of Biomolecules: Comparison with Experimental Data....Pages 105-122 Molecular Dynamics Computer Modelling and Protein Engineering....Pages 123-152 Structural Specificity in the Engineering of Biological Function: Insights from the Dynamics of Calmodulin....Pages 153-173 Simulations of Proton Transfer and Hydride Transfer Reactions in Proteins....Pages 175-191 Reaction Dynamics in Polyatomic Molecular Systems: Some Approaches for Constructing Potential Energy Surfaces and Incorporating Quantum Effects in Classical Trajectory Simulations....Pages 193-235 A Strategy for Modelling of Chemical Reactivity using MC-SCF and MM-VB Methods....Pages 237-250 Challenges in Computer Modeling Complex Molecular Systems....Pages 251-262 Theoretical Study of the Catalyzed Hydration of CO 2 by Carbonic Anhydrase: A Brief Overview.....Pages 263-298 AB Initio Studies and Quantum-Classical Molecular Dynamics Simulations for Proton Transfer Processes in Model Systems and in Enzymes....Pages 299-326 Back Matter....Pages 327-332 A fundamental question is asked concerning the sophistication of the model utilized to capture the main features of biomolecules and biochemical processes. In this text, a group of specialists in molecular biotechnology aim to provide an answer to this question.