Computational Approaches To Biochemical Reactivity
Download Computational Approaches To Biochemical Reactivity full books in PDF, epub, and Kindle. Read online free Computational Approaches To Biochemical Reactivity ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Author | : Gábor Náray-Szabó |
Publisher | : Springer Science & Business Media |
Total Pages | : 386 |
Release | : 2006-04-11 |
Genre | : Science |
ISBN | : 0306469340 |
A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes. This can help in practical design of new drugs and in the development of artificial enzymes as well as in fundamental understanding of the factors that control the activity of biological systems. Structural and biochemical st- ies have yielded major insights about the action of biological molecules and the mechanism of enzymatic reactions. However it is not entirely clear how to use this - portant information in a consistent and quantitative analysis of the factors that are - sponsible for rate acceleration in enzyme active sites. The problem is associated with the fact that reaction rates are determined by energetics (i. e. activation energies) and the available experimental methods by themselves cannot provide a correlation - tween structure and energy. Even mutations of specific active site residues, which are extremely useful, cannot tell us about the totality of the interaction between the active site and the substrate. In fact, short of inventing experiments that allow one to measure the forces in enzyme active sites it is hard to see how can one use a direct experimental approach to unambiguously correlate the structure and function of enzymes. In fact, in view of the complexity of biological systems it seems that only computers can handle the task of providing a quantitative structure-function correlation.
Author | : Inaki Tunon |
Publisher | : Royal Society of Chemistry |
Total Pages | : 558 |
Release | : 2016-11-25 |
Genre | : Science |
ISBN | : 1782624295 |
Exploring the theories, methodologies and applications in simulations of enzymatic reactions, this book is a great resource for postgraduate students and researchers.
Author | : Oren M. Becker |
Publisher | : CRC Press |
Total Pages | : 534 |
Release | : 2001-02-09 |
Genre | : Medical |
ISBN | : 9780203903827 |
Covering theoretical methods and computational techniques in biomolecular research, this book focuses on approaches for the treatment of macromolecules, including proteins, nucleic acids, and bilayer membranes. It uses concepts in free energy calculations, conformational analysis, reaction rates, and transition pathways to calculate and interpret b
Author | : Javier Luque |
Publisher | : Royal Society of Chemistry |
Total Pages | : 443 |
Release | : 2012 |
Genre | : Medical |
ISBN | : 1849733538 |
This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.
Author | : Ruma Banerjee |
Publisher | : John Wiley & Sons |
Total Pages | : 350 |
Release | : 2007-12-04 |
Genre | : Science |
ISBN | : 9780470177327 |
This is the premier, single-source reference on redox biochemistry, a rapidly emerging field. This reference presents the basic principles and includes detailed chapters focusing on various aspects of five primary areas of redox biochemistry: antioxidant molecules and redox cofactors; antioxidant enzymes; redox regulation of physiological processes; pathological processes related to redox; and specialized methods. This is a go-to resource for professionals in pharmaceuticals, medicine, immunology, nutrition, and environmental fields and an excellent text for upper-level students.
Author | : Sadasivan Shankar |
Publisher | : Springer Nature |
Total Pages | : 1344 |
Release | : 2021-01-25 |
Genre | : Technology & Engineering |
ISBN | : 3030187780 |
This book provides a broad and nuanced overview of the achievements and legacy of Professor William (“Bill”) Goddard in the field of computational materials and molecular science. Leading researchers from around the globe discuss Goddard’s work and its lasting impacts, which can be seen in today’s cutting-edge chemistry, materials science, and biology techniques. Each section of the book closes with an outline of the prospects for future developments. In the course of a career spanning more than 50 years, Goddard’s seminal work has led to dramatic advances in a diverse range of science and engineering fields. Presenting scientific essays and reflections by students, postdoctoral associates, collaborators and colleagues, the book describes the contributions of one of the world’s greatest materials and molecular scientists in the context of theory, experimentation, and applications, and examines his legacy in each area, from conceptualization (the first mile) to developments and extensions aimed at applications, and lastly to de novo design (the last mile). Goddard’s passion for science, his insights, and his ability to actively engage with his collaborators in bold initiatives is a model for us all. As he enters his second half-century of scientific research and education, this book inspires future generations of students and researchers to employ and extend these powerful techniques and insights to tackle today’s critical problems in biology, chemistry, and materials. Examples highlighted in the book include new materials for photocatalysts to convert water and CO2 into fuels, novel catalysts for the highly selective and active catalysis of alkanes to valuable organics, simulating the chemistry in film growth to develop two-dimensional functional films, and predicting ligand–protein binding and activation to enable the design of targeted drugs with minimal side effects.
Author | : Marcel Swart |
Publisher | : John Wiley & Sons |
Total Pages | : 472 |
Release | : 2015-09-17 |
Genre | : Science |
ISBN | : 1118898303 |
It has long been recognized that metal spin states play a central role in the reactivity of important biomolecules, in industrial catalysis and in spin crossover compounds. As the fields of inorganic chemistry and catalysis move towards the use of cheap, non-toxic first row transition metals, it is essential to understand the important role of spin states in influencing molecular structure, bonding and reactivity. Spin States in Biochemistry and Inorganic Chemistry provides a complete picture on the importance of spin states for reactivity in biochemistry and inorganic chemistry, presenting both theoretical and experimental perspectives. The successes and pitfalls of theoretical methods such as DFT, ligand-field theory and coupled cluster theory are discussed, and these methods are applied in studies throughout the book. Important spectroscopic techniques to determine spin states in transition metal complexes and proteins are explained, and the use of NMR for the analysis of spin densities is described. Topics covered include: DFT and ab initio wavefunction approaches to spin states Experimental techniques for determining spin states Molecular discovery in spin crossover Multiple spin state scenarios in organometallic reactivity and gas phase reactions Transition-metal complexes involving redox non-innocent ligands Polynuclear iron sulfur clusters Molecular magnetism NMR analysis of spin densities This book is a valuable reference for researchers working in bioinorganic and inorganic chemistry, computational chemistry, organometallic chemistry, catalysis, spin-crossover materials, materials science, biophysics and pharmaceutical chemistry.
Author | : National Research Council |
Publisher | : National Academies Press |
Total Pages | : 238 |
Release | : 2003-03-19 |
Genre | : Science |
ISBN | : 0309168392 |
Chemistry and chemical engineering have changed significantly in the last decade. They have broadened their scopeâ€"into biology, nanotechnology, materials science, computation, and advanced methods of process systems engineering and controlâ€"so much that the programs in most chemistry and chemical engineering departments now barely resemble the classical notion of chemistry. Beyond the Molecular Frontier brings together research, discovery, and invention across the entire spectrum of the chemical sciencesâ€"from fundamental, molecular-level chemistry to large-scale chemical processing technology. This reflects the way the field has evolved, the synergy at universities between research and education in chemistry and chemical engineering, and the way chemists and chemical engineers work together in industry. The astonishing developments in science and engineering during the 20th century have made it possible to dream of new goals that might previously have been considered unthinkable. This book identifies the key opportunities and challenges for the chemical sciences, from basic research to societal needs and from terrorism defense to environmental protection, and it looks at the ways in which chemists and chemical engineers can work together to contribute to an improved future.
Author | : Robert A. Alberty |
Publisher | : John Wiley & Sons |
Total Pages | : 409 |
Release | : 2005-01-28 |
Genre | : Science |
ISBN | : 0471623555 |
Ein Lehr- und Handbuch der Thermodynamik biochemischer Reaktionen mit modernen Beispielen und umfangreichen Hinweisen auf die Originalliteratur. - Schwerpunkt liegt auf Stoffwechsel und enzymkatalysierten Reaktionen - Grundlagen der Thermodynamik (z. B. chemisches Gleichgewicht) werden anschaulich abgehandelt - zu den speziellen Themen gehören Reaktionen in Matrices, Komplexbildungsgleichgewichte und Ligandenbindung, Phasengleichgewichte, Redoxreaktionen, Kalorimetrie
Author | : |
Publisher | : Academic Press |
Total Pages | : 277 |
Release | : 2017-07-17 |
Genre | : Science |
ISBN | : 0128118776 |
Structural and Mechanistic Enzymology, Volume 109, the latest release in the Advances in Protein Chemistry and Structural Biology series, is an essential resource for protein chemists. Chapters in this new volume include Collagenolytic Matrix Metalloproteinase Structure–Function Relationships: Insights from Molecular Dynamics Studies, Computational Glycobiology: Mechanistic Studies of Carbohydrate-Active Enzymes and Implication for Inhibitor Design, Computational Biochemistry-Enzyme Mechanisms Explored, and A Paradigm for C-H Bond Cleavage: Structural and Functional Aspects of Transition State Stabilization by Mandelate Racemase. This series presents new information on protocols and analysis of proteins, with each volume guest edited by leading experts in a broad range of protein-related topics. This volume presents state-of-the-art contributions, providing insights into the relationship between enzyme structure, catalysis, and function. - Provides cutting-edge developments in protein chemistry and structural biology - Features new information about protocols and analysis of proteins - Contains chapters written by authorities in their respective fields - Targeted to a wide audience of researchers, specialists and students