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Simulating Enzyme Reactivity Computational Methods In Enzyme Catalysis
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Book Synopsis Simulating Enzyme Reactivity by : Inaki Tunon
Download or read book Simulating Enzyme Reactivity written by Inaki Tunon and published by Royal Society of Chemistry. This book was released on 2016-11-25 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring the theories, methodologies and applications in simulations of enzymatic reactions, this book is a great resource for postgraduate students and researchers.
Book Synopsis Simulating Enzyme Reactivity Computational Methods in Enzyme Catalysis by : John Maclane
Download or read book Simulating Enzyme Reactivity Computational Methods in Enzyme Catalysis written by John Maclane and published by Createspace Independent Publishing Platform. This book was released on 2017-06-07 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has been attracting increasing attention in recent years due to the potential applications in the development of new drugs or new environmental-friendly catalysts. Featuring contributions from renowned authors, including Nobel Laureate Arieh Warshel, this book explores the theories, methodologies and applications in simulations of enzyme reactions. It is the first book offering a comprehensive perspective of the field by examining several different methodological approaches and discussing their applicability and limitations. The book provides the basic knowledge for postgraduate students and researchers in chemistry, biochemistry and biophysics, who want a deeper understanding of complex biological process at the molecular level.
Book Synopsis Simulating Enzyme Reactivity by : Inaki Tunon
Download or read book Simulating Enzyme Reactivity written by Inaki Tunon and published by Royal Society of Chemistry. This book was released on 2016-11-16 with total page 535 pages. Available in PDF, EPUB and Kindle. Book excerpt: The simulation of enzymatic processes is a well-established field within computational chemistry, as demonstrated by the 2013 Nobel Prize in Chemistry. It has been attracting increasing attention in recent years due to the potential applications in the development of new drugs or new environmental-friendly catalysts. Featuring contributions from renowned authors, including Nobel Laureate Arieh Warshel, this book explores the theories, methodologies and applications in simulations of enzyme reactions. It is the first book offering a comprehensive perspective of the field by examining several different methodological approaches and discussing their applicability and limitations. The book provides the basic knowledge for postgraduate students and researchers in chemistry, biochemistry and biophysics, who want a deeper understanding of complex biological process at the molecular level.
Book Synopsis Computational Drug Discovery by : Vasanthanathan Poongavanam
Download or read book Computational Drug Discovery written by Vasanthanathan Poongavanam and published by John Wiley & Sons. This book was released on 2024-01-19 with total page 882 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Drug Discovery A comprehensive resource that explains a wide array of computational technologies and methods driving innovation in drug discovery Computational Drug Discovery: Methods and Applications (2 volume set) covers a wide range of cutting-edge computational technologies and computational chemistry methods that are transforming drug discovery. The book delves into recent advances, particularly focusing on artificial intelligence (AI) and its application for protein structure prediction, AI-enabled virtual screening, and generative modeling for compound design. Additionally, it covers key technological advancements in computing such as quantum and cloud computing that are driving innovations in drug discovery. Furthermore, dedicated chapters that addresses the recent trends in the field of computer aided drug design, including ultra-large-scale virtual screening for hit identification, computational strategies for designing new therapeutic modalities like PROTACs and covalent inhibitors that target residues beyond cysteine are also presented. To offer the most up-to-date information on computational methods utilized in computational drug discovery, it covers chapters highlighting the use of molecular dynamics and other related methods, application of QM and QM/MM methods in computational drug design, and techniques for navigating and visualizing the chemical space, as well as leveraging big data to drive drug discovery efforts. The book is thoughtfully organized into eight thematic sections, each focusing on a specific computational method or technology applied to drug discovery. Authored by renowned experts from academia, pharmaceutical industry, and major drug discovery software providers, it offers an overview of the latest advances in computational drug discovery. Key topics covered in the book include: Application of molecular dynamics simulations and related approaches in drug discovery The application of QM, hybrid approaches such as QM/MM, and fragment molecular orbital framework for understanding protein-ligand interactions Adoption of artificial intelligence in pre-clinical drug discovery, encompassing protein structure prediction, generative modeling for de novo design, and virtual screening. Techniques for navigating and visualizing the chemical space, along with harnessing big data to drive drug discovery efforts. Methods for performing ultra-large-scale virtual screening for hit identification. Computational strategies for designing new therapeutic models, including PROTACs and molecular glues. In silico ADMET approaches for predicting a variety of pharmacokinetic and physicochemical endpoints. The role of computing technologies like quantum computing and cloud computing in accelerating drug discovery This book will provide readers an overview of the latest advancements in computational drug discovery and serve as a valuable resource for professionals engaged in drug discovery.
Book Synopsis Challenges in Computational Enzymology by : Vicent Moliner
Download or read book Challenges in Computational Enzymology written by Vicent Moliner and published by Frontiers Media SA. This book was released on 2019-12-31 with total page 173 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Approaches for Studying Enzyme Mechanism by :
Download or read book Computational Approaches for Studying Enzyme Mechanism written by and published by Academic Press. This book was released on 2016-08-04 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Approaches for Studying Enzyme Mechanism Part A, is the first of two volumes in the Methods in Enzymology series, focusses on computational approaches for studying enzyme mechanism. The serial achieves the critically acclaimed gold standard of laboratory practices and remains one of the most highly respected publications in the molecular biosciences. Each volume is eagerly awaited, frequently consulted, and praised by researchers and reviewers alike. Now with over 550 volumes, the series remains a prominent and essential publication for researchers in all fields of life sciences and biotechnology, including biochemistry, chemical biology, microbiology, synthetic biology, cancer research, and genetics to name a few. Focuses on computational approaches for studying enzyme mechanism Continues the legacy of this premier serial with quality chapters authored by leaders in the field Covers research methods in intermediate filament associated proteins, and contains sections on such topics as lamin-associated proteins, intermediate filament-associated proteins and plakin, and other cytoskeletal cross-linkers
Book Synopsis Multiscale Dynamics Simulations by : Dennis R. Salahub
Download or read book Multiscale Dynamics Simulations written by Dennis R. Salahub and published by Royal Society of Chemistry. This book was released on 2021-09-24 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.
Book Synopsis Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments by : Dennis R. Salahub
Download or read book Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments written by Dennis R. Salahub and published by Royal Society of Chemistry. This book was released on 2021-10-01 with total page 411 pages. Available in PDF, EPUB and Kindle. Book excerpt: Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options.
Book Synopsis Machine Learning and Hybrid Modelling for Reaction Engineering by : Dongda Zhang
Download or read book Machine Learning and Hybrid Modelling for Reaction Engineering written by Dongda Zhang and published by Royal Society of Chemistry. This book was released on 2023-12-20 with total page 441 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computer Modeling of Chemical Reactions in Enzymes and Solutions by : Arieh Warshel
Download or read book Computer Modeling of Chemical Reactions in Enzymes and Solutions written by Arieh Warshel and published by Wiley-Interscience. This book was released on 1991-11-29 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt: This practical reference explores computer modeling of enzyme reations--techniques that help chemists, biochemists and pharmaceutical researchers understand drug and enzyme action.
Book Synopsis Computational Approaches for Studying Enzyme Mechanism by :
Download or read book Computational Approaches for Studying Enzyme Mechanism written by and published by Academic Press. This book was released on 2016-08-03 with total page 514 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Approaches for Studying Enzyme Mechanism, Part B is the first of two volumes in the Methods in Enzymology series that focuses on computational approaches for studying enzyme mechanism. The serial achieves the critically acclaimed gold standard of laboratory practices and remains one of the most highly respected publications in the molecular biosciences. Each volume is eagerly awaited, frequently consulted, and praised by researchers and reviewers alike. Now with over 550 volumes, the series remains a prominent and essential publication for researchers in all fields of the life sciences and biotechnology, including biochemistry, chemical biology, microbiology, synthetic biology, cancer research, genetics, and other fields of study. Focuses on computational approaches for studying enzyme mechanism Continues the legacy of this premier serial with quality chapters authored by leaders in the field Covers research methods in intermediate filament associated proteins, and contains sections on such topics as lamin-associated proteins, intermediate filament-associated proteins and plakin, and other cytoskeletal cross-linkers
Book Synopsis Computational Approaches to Biochemical Reactivity by : Gábor Náray-Szabó
Download or read book Computational Approaches to Biochemical Reactivity written by Gábor Náray-Szabó and published by Springer. This book was released on 1997-04-30 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarises recent results in the rapidly developing discipline of the computational aspects of biochemical reactivity. It presents a comprehensive and critical treatise on the subject, with numerous references covering practically all relevant and recent work. The chapters, written by eminent experts in the field, deal with quantum mechanical models for reactions in solution, ab initio molecular orbital studies on enzymatic reactions, combined quantum-classical models for proteins, force field approaches for modelling enzymes, electrostatic effects in proteins, electrostatic basis of enzyme catalysis, the mechanism of proteases, modelling of proton transfer reactions in enzymes and protein-ligand interactions. Audience: This volume will be of interest to graduate students and researchers working in molecular biophysics, structural biology or structure-based molecular design.
Book Synopsis Quantum Tunnelling in Enzyme-catalysed Reactions by : Rudolf K. Allemann
Download or read book Quantum Tunnelling in Enzyme-catalysed Reactions written by Rudolf K. Allemann and published by Royal Society of Chemistry. This book was released on 2009 with total page 412 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years, there has been an explosion in knowledge and research associated with the field of enzyme catalysis and H-tunneling. Rich in its breath and depth, this introduction to modern theories and methods of study is suitable for experienced researchers those new to the subject. Edited by two leading experts, and bringing together the foremost practitioners in the field, this up-to-date account of a rapidly developing field sits at the interface between biology, chemistry and physics. It covers computational, kinetic and structural analysis of tunnelling and the synergy in combining these methods (with a major focus on H-tunneling reactions in enzyme systems). The book starts with a brief overview of proton and electron transfer history by Nobel Laureate, Rudolph A. Marcus. The reader is then guided through chapters covering almost every aspect of reactions in enzyme catalysis ranging from descriptions of the relevant quantum theory and quantum/classical theoretical methodology to the description of experimental results. The theoretical interpretation of these large systems includes both quantum mechanical and statistical mechanical computations, as well as simple more approximate models. Most of the chapters focus on enzymatic catalysis of hydride, proton and H" transfer, an example of the latter being proton coupled electron transfer. There is also a chapter on electron transfer in proteins. This is timely since the theoretical framework developed fifty years ago for treating electron transfers has now been adapted to H-transfers and electron transfers in proteins. Accessible in style, this book is suitable for a wide audience but will be particularly useful to advanced level undergraduates, postgraduates and early postdoctoral workers.
Book Synopsis Comprehensive Natural Products III by :
Download or read book Comprehensive Natural Products III written by and published by Elsevier. This book was released on 2020-07-22 with total page 4266 pages. Available in PDF, EPUB and Kindle. Book excerpt: Comprehensive Natural Products III, Third Edition, Seven Volume Set updates and complements the previous two editions, including recent advances in cofactor chemistry, structural diversity of natural products and secondary metabolites, enzymes and enzyme mechanisms and new bioinformatics tools. Natural products research is a dynamic discipline at the intersection of chemistry and biology concerned with isolation, identification, structure elucidation, and chemical characteristics of naturally occurring compounds such as pheromones, carbohydrates, nucleic acids and enzymes. This book reviews the accumulated efforts of chemical and biological research to understand living organisms and their distinctive effects on health and medicine and to stimulate new ideas among the established natural products community. Provides readers with an in-depth review of current natural products research and a critical insight into the future direction of the field Bridges the gap in knowledge by covering developments in the field since the second edition published in 2010 Split into 7 sections on key topics to allow students, researchers and professionals to find relevant information quickly and easily Ensures that the knowledge within is easily understood by and applicable to a large audience
Book Synopsis Multi-scale Quantum Models for Biocatalysis by : Darrin M. York
Download or read book Multi-scale Quantum Models for Biocatalysis written by Darrin M. York and published by Springer Science & Business Media. This book was released on 2009-05-30 with total page 426 pages. Available in PDF, EPUB and Kindle. Book excerpt: “Multi-scale Quantum Models for Biocatalysis” 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 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. This book is an excellent source of information for research professionals involved in computational chemistry and physics, material science, nanotechnology, rational drug design and molecular biology and for students exposed to these research areas.
Download or read book Lignin written by Matheus Poletto and published by BoD – Books on Demand. This book was released on 2018-03-21 with total page 310 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lignin - Trends and Applications consists of 11 chapters related to the lignin structure, modification, depolymerization, degradation process, computational modeling, and applications. This is a useful book for readers from diverse areas, such as physics, chemistry, biology, materials science, and engineering. It is expected that this book may expand the reader's knowledge about this complex natural polymer.
Author :Gertz I. Likhtenshtein Publisher :Springer Science & Business Media ISBN 13 :0306481103 Total Pages :239 pages Book Rating :4.3/5 (64 download)
Book Synopsis New Trends in Enzyme Catalysis and Biomimetic Chemical Reactions by : Gertz I. Likhtenshtein
Download or read book New Trends in Enzyme Catalysis and Biomimetic Chemical Reactions written by Gertz I. Likhtenshtein and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 239 pages. Available in PDF, EPUB and Kindle. Book excerpt: "This book is a view of enzyme catalysis by a physico-chemist with long-term experience in the investigation of structure and action mechanism of biological catalysts. This book is not intended to provide an exhaustive survey of each topic but rather a discussion of their theoretical and experimental background, and recent developments. The literature of enzyme catalysis is so vast and many scientists have made important contribution in the area, that it is impossible in the space allowed for this book to give a representative set of references. The author has tried to use reviews, and general principles of articles. He apologizes to those he has not been able to include. . ... The monograph is intended for scientists working on enzyme catalysis and adjacent areas such as chemical modeling of biological processes, homogeneous catalysis, biomedical research and biotechnology. The book can be use as a subsidiary manual for instructors, graduate and undergraduate students of university biochemistry and chemistry departments."--Pages ix-x.
