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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.
List of contents
Table if Contents.- Conformational Energy Calculations on Polypeptides and Proteins.- Computer Modelling of Constrained Peptide Systems.- Peptide Conformational Potential Energy Surfaces and their Relevance to Protein Folding.- Dynamic Shape Analysis of Biomolecules using Topological Shape Codes.- Computer Simulation of Biomolecules: Comparison with Experimental Data.- Molecular Dynamics Computer Modelling and Protein Engineering.- Structural Specificity in the Engineering of Biological Functions: Insights from the Dynamics of Calmodulin.- Simulations of Proton Transfer and Hydride Transfer Reactions in Proteins.- Reaction Dynamics in Polyatomic Molecular Systems: Some Approaches for Constructing Potential Energy Surfaces and Incorporating Quantum Effects in Classical Trajectory Simulations.- A strategy for Modelling of Chemical Reactivity using MC-SCF and MM-VB Methods.- Challenges in Computer Modelling Complex Molecular Systems.- Theoretical Study of the Catalyzed Hydration of CO2 by Carbonic Anhydrase: A Brief Overview.- Ab Initio Studies and Quantum-Classical Molecular Dynamics Simulations for Proton Transfer Processes in Model Systems and in Enzymes.
