Challenges in Computational Enzymology
Author: Vicent Moliner
Publisher: Frontiers Media SA
Published: 2019-12-31
Total Pages: 173
ISBN-13: 2889632725
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Computational Approaches for Studying Enzyme Mechanism Part A
Author:
Publisher: Academic Press
Published: 2016-08-04
Total Pages: 560
ISBN-13: 0128053631
DOWNLOAD EBOOK →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
Computational Approaches to Biochemical Reactivity
Author: Gábor Náray-Szabó
Publisher: Springer Science & Business Media
Published: 2006-04-11
Total Pages: 386
ISBN-13: 0306469340
DOWNLOAD EBOOK →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.
Computational Tools for Chemical Biology
Author: Sonsoles Martín-Santamaría
Publisher: Royal Society of Chemistry
Published: 2017-11-01
Total Pages: 392
ISBN-13: 1782627006
DOWNLOAD EBOOK →This book offers a fresh perspective on how computational tools can aid the chemical biology research community and drive new research.
Mathematical Challenges from Theoretical/Computational Chemistry
Author: Committee on Mathematical Challenges from Computational Chemistry
Publisher: National Academies Press
Published: 1995-04-12
Total Pages: 144
ISBN-13: 0309560640
DOWNLOAD EBOOK →Computational methods are rapidly becoming major tools of theoretical, pharmaceutical, materials, and biological chemists. Accordingly, the mathematical models and numerical analysis that underlie these methods have an increasingly important and direct role to play in the progress of many areas of chemistry. This book explores the research interface between computational chemistry and the mathematical sciences. In language that is aimed at non-specialists, it documents some prominent examples of past successful cross-fertilizations between the fields and explores the mathematical research opportunities in a broad cross-section of chemical research frontiers. It also discusses cultural differences between the two fields and makes recommendations for overcoming those differences and generally promoting this interdisciplinary work.
Multi-scale Quantum Models for Biocatalysis
Author: Darrin M. York
Publisher: Springer Science & Business Media
Published: 2009-05-30
Total Pages: 426
ISBN-13: 1402099568
DOWNLOAD EBOOK →“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.
Simulating Enzyme Reactivity
Author: Inaki Tunon
Publisher: Royal Society of Chemistry
Published: 2016-11-16
Total Pages: 558
ISBN-13: 1782626832
DOWNLOAD EBOOK →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.
Computational Organic Chemistry
Author: Steven M. Bachrach
Publisher: John Wiley & Sons
Published: 2014-03-03
Total Pages: 653
ISBN-13: 1118671228
DOWNLOAD EBOOK →The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
New Horizons in Modern Catalysis: Five Different Perspectives
Author:
Publisher: Elsevier
Published: 2023-11-24
Total Pages: 196
ISBN-13: 0443186723
DOWNLOAD EBOOK →New Horizons in Modern Catalysis: Six Different Perspectives, Volume 72 in the Advances in Catalysis series, highlights new advances in the field, with this new volume presenting interesting chapters on Carbanion-functionalized phosphines: New design elements for catalyst development, Molecular Electrocatalysts for Organic Electrosynthesis, Mechanistic aspects of secondary sphere modification in organocatalysis, Earth-Abundant Transition Metal-Catalyzed reactions with Iodine(III) reagents: from catalysis to mechanistic studies, Design of metal nanoparticles for better performance in catalysis, and Computational design of industrially relevant enzymes. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in the Advances in Catalysis series Acts as a comprehensive platform for experimental and theoretical researchers
ENZYMES: Catalysis, Kinetics and Mechanisms
Author: N.S. Punekar
Publisher: Springer
Published: 2018-11-11
Total Pages: 562
ISBN-13: 9811307857
DOWNLOAD EBOOK →This enzymology textbook for graduate and advanced undergraduate students covers the syllabi of most universities where this subject is regularly taught. It focuses on the synchrony between the two broad mechanistic facets of enzymology: the chemical and the kinetic, and also highlights the synergy between enzyme structure and mechanism. Designed for self-study, it explains how to plan enzyme experiments and subsequently analyze the data collected. The book is divided into five major sections: 1] Introduction to enzymes, 2] Practical aspects, 3] Kinetic Mechanisms, 4] Chemical Mechanisms, and 5] Enzymology Frontiers. Individual concepts are treated as stand-alone chapters; readers can explore any single concept with minimal cross-referencing to the rest of the book. Further, complex approaches requiring specialized techniques and involved experimentation (beyond the reach of an average laboratory) are covered in theory with suitable references to guide readers. The book provides students, researchers and academics in the broad area of biology with a sound theoretical and practical knowledge of enzymes. It also caters to those who do not have a practicing enzymologist to teach them the subject.
