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Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications explores various molecular modelling techniques and their applications in providing an understanding of the detailed mechanisms at play during biocatalysis in enzyme and ribozyme systems. These areas are reviewed by an international team of experts in theoretical, computational chemistry, and biophysics. This book has three sections that group together different aspects of multi-scale quantum simulations. The first section consists of four chapters that describe strategies for multi-scale quantum models and present an overview of the current state-of-the-art molecular modelling methodologies most relevant to handling these complex systems with quantum mechanics and molecular simulation. With five chapters, the second section mainly focuses on the current efforts to improve the accuracy of quantum calculations using simplified empirical model forms. The last section consists of five chapters focused on the applications of important biological systems using multi-scale quantum models. This book presents detailed reviews concerning the development of various techniques, including ab initio molecular dynamics, density functional theory, combined QM/MM methods, solvation models, force field methods, and free-energy estimation techniques, as well as successful applications of multi-scale methods in the biocatalysis systems including several protein enzymes and ribozymes. Multi-scale Quantum Models for Biocatalysis: Modern Techniques and Applications is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology. It is also likely to be of interest to graduate and undergraduate students exposed to these research areas.

Enzymes --Biotechnology. --- Molecules --Models. --- Enzymes --- Biocatalysis --- Molecules --- Animal Biochemistry --- Physical & Theoretical Chemistry --- Chemistry --- Human Anatomy & Physiology --- Physical Sciences & Mathematics --- Health & Biological Sciences --- Biotechnology --- Models --- Enzymology. --- Catalytic RNA. --- Quantum chemistry. --- Mathematical models. --- Biophysics. --- Biological physics --- Models, Mathematical --- Chemistry, Quantum --- Ribonucleic acid enzymes --- Ribozymes --- RNA enzymes --- Chemistry. --- Chemistry, Physical and theoretical. --- Catalysis. --- Materials science. --- Nanotechnology. --- Theoretical and Computational Chemistry. --- Materials Science, general. --- Biology --- Medical sciences --- Physics --- Non-coding RNA --- Nucleases --- Biochemistry --- Simulation methods --- Chemistry, Physical and theoretical --- Quantum theory --- Excited state chemistry --- Materials. --- Molecular technology --- Nanoscale technology --- High technology --- Engineering --- Engineering materials --- Industrial materials --- Engineering design --- Manufacturing processes --- Activation (Chemistry) --- Surface chemistry --- Physical sciences --- Materials --- Material science --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry

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In this book, seven chapters describe studies aimed at understanding and exploiting the key features of such molecular RNA and DNA devices. In the first section of the book, four chapters are devoted to artificial nucleic acid switches and sensors. These chapters introduce the concept of allosteric ribozymes as molecular switches and sensors; describe nucleic acid enzymes that are switched by oligonucleotides and other nucleic acid enzymes that are switched by proteins; and illustrate how switching elements can be integrated ration-ally into fluorescently signaling molecular sensors made out of nucleic acids. In the second section of the book, three chapters show that nature has been as crafty a molecular-scale engineer as any modern scientist via evolution of natural nucleic acid switches and sensors. RNAs have been found whose activities are modulated either by proteins or by small-molecule metabolites, and both kinds of system are described. Finally, the notion of exploiting naturally occurring RNA switches for drug development is discussed.

Biomedicine. --- Human Genetics. --- Medical Microbiology. --- Medicine. --- Human genetics. --- Microbiology. --- Médecine --- Génétique humaine --- Microbiologie --- Biosensors. --- Catalytic RNA. --- RNA -- Biotechnology. --- Catalytic RNA --- Biosensors --- RNA --- Enzymes --- Nucleic Acids, Nucleotides, and Nucleosides --- RNA, Untranslated --- Genes, Regulator --- Molecular Probe Techniques --- Metabolic Phenomena --- RNA, Catalytic --- Biosensing Techniques --- Metabolism --- Genes, Switch --- Nucleic Acids --- Investigative Techniques --- Genes --- Chemicals and Drugs --- Enzymes and Coenzymes --- Phenomena and Processes --- Analytical, Diagnostic and Therapeutic Techniques and Equipment --- Genome Components --- Genome --- Genetic Structures --- Genetic Phenomena --- Human Anatomy & Physiology --- Biology --- Medicine --- Pathology --- Animal Biochemistry --- Genetics --- Health & Biological Sciences --- Biotechnology --- Biotechnology. --- Biodetectors --- Biological detectors --- Biological sensors --- Biomedical detectors --- Biomedical sensors --- Ribonucleic acid enzymes --- Ribozymes --- RNA enzymes --- Medical microbiology. --- Detectors --- Medical instruments and apparatus --- Physiological apparatus --- Non-coding RNA --- Nucleases